# Supplementary Information (SI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Li3NbO4_300K_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2361250'
loop_
_audit_author_name
_audit_author_address
'Kent J. Griffith'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;

# Information for phase 1
_pd_block_id                     2024-06-06T13:18|Li3NbO4_300K|phase_1|noname

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================


# 8. Phase information from GSAS-II



# phase info for Li3NbO4 follows
_pd_phase_name                   Li3NbO4
_cell_measurement_temperature    300.0
_cell_length_a                   10.389(19)
_cell_length_b                   11.9401(30)
_cell_length_c                   5.201(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.899(23)
_cell_angle_gamma                90
_cell_volume                     606.68(12)
_diffrn_ambient_temperature      300.0
_exptl_crystal_density_diffrn    3.8916
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Nb1 Nb5+ 0.00000 0.1425(12) 0.00000 1.0000 Uiso 0.0290(11) 4
Nb2 Nb5+ 0.2646(14) 0.00000 0.0068(29) 1.0000 Uiso 0.0290(11) 4
Li1 Li1+ 0.00000 0.388(5) 0.00000 1.0000 Uiso 0.0258(23) 4
Li2 Li1+ 0.25000 0.25000 0.00000 1.0000 Uiso 0.0258(23) 4
Li3 Li1+ 0.2089(25) 0.1431(23) 0.469(6) 1.0000 Uiso 0.0258(23) 8
Li4 Li1+ 0.00000 0.00000 0.50000 1.0000 Uiso 0.0258(23) 2
Li5 Li1+ 0.00000 0.246(4) 0.50000 1.0000 Uiso 0.0258(23) 4
Li6 Li1+ 0.00000 0.50000 0.50000 1.0000 Uiso 0.0258(23) 2
O1 O2- 0.1331(11) 0.00000 0.2424(22) 1.0000 Uiso 0.00272(14) 4
O2 O2- 0.1222(8) 0.2386(6) 0.2537(13) 1.0000 Uiso 0.00272(14) 8
O3 O2- 0.1428(12) 0.50000 0.2434(22) 1.0000 Uiso 0.00272(14) 4
O4 O2- 0.1253(7) 0.1185(6) 0.7860(12) 1.0000 Uiso 0.00272(14) 8
O5 O2- 0.1373(7) 0.3823(5) 0.7653(12) 1.0000 Uiso 0.00272(14) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
Li+1 24 0.6968 0.7888 0.3414 0.1563 4.6237 1.9557 0.6316 10.0953 0.0167 -0.19
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
Nb+5 8 17.9163 13.3417 10.799 0.3379 1.1245 0.0288 9.2821 25.7228 -6.3934
0.7054 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O-2 32 3.7694 2.5334 1.9158 1.5509 15.0797 6.3043 40.3445 0.3129 0.2279 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            2
_chemical_formula_sum            'Li12 Nb4 O16'
_chemical_formula_weight         710.9

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 Li2 2.897(6) 1_555 1_555 yes
Nb1 Li2 2.897(6) 1_555 2_555 yes
Nb1 Li3 2.657(27) 1_555 1_555 yes
Nb1 Li3 2.657(27) 1_555 2_555 yes
Nb1 Li5 2.881(24) 1_555 1_554 yes
Nb1 Li5 2.881(24) 1_555 1_555 yes
Nb1 O1 2.282(13) 1_555 1_555 yes
Nb1 O1 2.282(13) 1_555 2_555 yes
Nb1 O2 1.879(12) 1_555 1_555 yes
Nb1 O2 1.879(12) 1_555 2_555 yes
Nb1 O4 2.000(6) 1_555 1_554 yes
Nb1 O4 2.000(6) 1_555 2_556 yes
Nb2 Li1 2.795(31) 1_555 5_545 yes
Nb2 Li1 2.795(31) 1_555 7_555 yes
Nb2 Li6 2.879(16) 1_555 5_545 yes
Nb2 O1 2.124(12) 1_555 1_555 yes
Nb2 O3 1.863(14) 1_555 6_545 yes
Nb2 O4 2.070(13) 1_555 1_554 yes
Nb2 O4 2.070(13) 1_555 4_554 yes
Nb2 O5 1.896(13) 1_555 6_546 yes
Nb2 O5 1.896(13) 1_555 7_556 yes
Li1 Nb2 2.795(31) 1_555 5_455 yes
Li1 Nb2 2.795(31) 1_555 6_555 yes
Li1 Li1 2.66(11) 1_555 3_565 yes
Li1 Li6 2.922(25) 1_555 1_554 yes
Li1 Li6 2.922(25) 1_555 1_555 yes
Li1 O2 2.33(5) 1_555 1_555 yes
Li1 O2 2.33(5) 1_555 2_555 yes
Li1 O3 2.07(4) 1_555 1_555 yes
Li1 O3 2.07(4) 1_555 2_555 yes
Li1 O5 2.172(7) 1_555 1_554 yes
Li1 O5 2.172(7) 1_555 2_556 yes
Li2 Nb1 2.897(6) 1_555 1_555 yes
Li2 Nb1 2.897(6) 1_555 7_555 yes
Li2 Li3 2.939(30) 1_555 1_554 yes
Li2 Li3 2.911(26) 1_555 1_555 yes
Li2 Li3 2.911(26) 1_555 7_555 yes
Li2 Li3 2.939(30) 1_555 7_556 yes
Li2 Li5 2.9854(7) 1_555 1_554 yes
Li2 Li5 2.9854(7) 1_555 7_556 yes
Li2 O2 2.171(5) 1_555 1_555 yes
Li2 O2 2.171(5) 1_555 7_555 yes
Li2 O4 2.098(7) 1_555 1_554 yes
Li2 O4 2.098(7) 1_555 7_556 yes
Li2 O5 2.094(6) 1_555 1_554 yes
Li2 O5 2.094(6) 1_555 7_556 yes
Li3 Nb1 2.657(27) 1_555 1_555 yes
Li3 Li2 2.911(26) 1_555 1_555 yes
Li3 Li2 2.939(30) 1_555 1_556 yes
Li3 Li3 2.68(6) 1_555 7_556 yes
Li3 Li4 2.810(28) 1_555 1_555 yes
Li3 Li5 2.55(3) 1_555 1_555 yes
Li3 O1 2.07(3) 1_555 1_555 yes
Li3 O2 1.638(24) 1_555 1_555 yes
Li3 O2 2.33(3) 1_555 7_556 yes
Li3 O4 2.129(26) 1_555 1_555 yes
Li3 O5 2.336(26) 1_555 7_556 yes
Li4 Li3 2.810(28) 1_555 1_555 yes
Li4 Li3 2.810(28) 1_555 2_556 yes
Li4 Li3 2.810(28) 1_555 3_556 yes
Li4 Li3 2.810(28) 1_555 4_555 yes
Li4 Li5 2.94(5) 1_555 1_555 yes
Li4 Li5 2.94(5) 1_555 3_556 yes
Li4 O1 2.228(9) 1_555 1_555 yes
Li4 O1 2.228(9) 1_555 2_556 yes
Li4 O4 2.143(7) 1_555 1_555 yes
Li4 O4 2.143(7) 1_555 2_556 yes
Li4 O4 2.143(7) 1_555 3_556 yes
Li4 O4 2.143(7) 1_555 4_555 yes
Li5 Nb1 2.881(24) 1_555 1_555 yes
Li5 Nb1 2.881(24) 1_555 1_556 yes
Li5 Li2 2.9854(7) 1_555 1_556 yes
Li5 Li2 2.9854(7) 1_555 2_555 yes
Li5 Li3 2.55(3) 1_555 1_555 yes
Li5 Li3 2.55(3) 1_555 2_556 yes
Li5 Li4 2.94(5) 1_555 1_555 yes
Li5 O2 2.090(6) 1_555 1_555 yes
Li5 O2 2.090(6) 1_555 2_556 yes
Li5 O4 2.22(4) 1_555 1_555 yes
Li5 O4 2.22(4) 1_555 2_556 yes
Li5 O5 2.29(4) 1_555 1_555 yes
Li5 O5 2.29(4) 1_555 2_556 yes
Li6 Nb2 2.879(16) 1_555 5_455 yes
Li6 Nb2 2.879(16) 1_555 6_556 yes
Li6 Li1 2.922(25) 1_555 1_555 yes
Li6 Li1 2.922(25) 1_555 1_556 yes
Li6 Li1 2.922(25) 1_555 3_565 yes
Li6 Li1 2.922(25) 1_555 3_566 yes
Li6 O3 2.309(9) 1_555 1_555 yes
Li6 O3 2.309(9) 1_555 2_556 yes
Li6 O5 2.138(6) 1_555 1_555 yes
Li6 O5 2.138(6) 1_555 2_556 yes
Li6 O5 2.138(6) 1_555 3_566 yes
Li6 O5 2.138(6) 1_555 4_565 yes
O1 Nb1 2.282(13) 1_555 1_555 yes
O1 Nb1 2.282(13) 1_555 3_555 yes
O1 Nb2 2.124(12) 1_555 1_555 yes
O1 Li3 2.07(3) 1_555 1_555 yes
O1 Li3 2.07(3) 1_555 4_555 yes
O1 Li4 2.228(9) 1_555 1_555 yes
O2 Nb1 1.879(12) 1_555 1_555 yes
O2 Li1 2.33(5) 1_555 1_555 yes
O2 Li2 2.171(5) 1_555 1_555 yes
O2 Li3 1.638(24) 1_555 1_555 yes
O2 Li3 2.33(3) 1_555 7_556 yes
O2 Li5 2.090(6) 1_555 1_555 yes
O3 Nb2 1.863(14) 1_555 6_555 yes
O3 Li1 2.07(4) 1_555 1_555 yes
O3 Li1 2.07(4) 1_555 3_565 yes
O3 Li6 2.309(9) 1_555 1_555 yes
O4 Nb1 2.000(6) 1_555 1_556 yes
O4 Nb2 2.070(13) 1_555 1_556 yes
O4 Li2 2.098(7) 1_555 1_556 yes
O4 Li3 2.129(26) 1_555 1_555 yes
O4 Li4 2.143(7) 1_555 1_555 yes
O4 Li5 2.22(4) 1_555 1_555 yes
O5 Nb2 1.896(13) 1_555 6_556 yes
O5 Li1 2.172(7) 1_555 1_556 yes
O5 Li2 2.094(6) 1_555 1_556 yes
O5 Li3 2.336(26) 1_555 7_556 yes
O5 Li5 2.29(4) 1_555 1_555 yes
O5 Li6 2.138(6) 1_555 1_555 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nb1 O2 104.7(9) 1_555 1_555 2_555 yes
O2 Nb1 O4 93.79(28) 1_555 1_555 1_554 yes
O2 Nb1 O4 96.3(3) 2_555 1_555 1_554 yes
O2 Nb1 O4 96.3(3) 1_555 1_555 2_556 yes
O2 Nb1 O4 93.79(28) 2_555 1_555 2_556 yes
O4 Nb1 O4 163.5(9) 1_554 1_555 2_556 yes
O3 Nb2 O5 98.1(6) 6_545 1_555 6_546 yes
O3 Nb2 O5 98.1(6) 6_545 1_555 7_556 yes
O5 Nb2 O5 95.6(7) 6_546 1_555 7_556 yes
O3 Li1 O3 100.1(24) 1_555 1_555 2_555 yes
Li5 Li3 O1 105.5(14) 1_555 1_555 1_555 yes
Li5 Li3 O2 54.8(9) 1_555 1_555 1_555 yes
O1 Li3 O2 99.8(14) 1_555 1_555 1_555 yes
Li3 Li5 Li3 122.1(24) 1_555 1_555 2_556 yes
Li3 O1 Li3 111.0(15) 1_555 1_555 4_555 yes
Nb1 O2 Li3 97.9(13) 1_555 1_555 1_555 yes
Nb2 O3 Li1 90.3(5) 6_555 1_555 1_555 yes
Nb2 O3 Li1 90.3(5) 6_555 1_555 3_565 yes
Li1 O3 Li1 79.9(24) 1_555 1_555 3_565 yes
_pd_proc_ls_pref_orient_corr     
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_exptl_crystal_colour            white
_exptl_crystal_description       powder
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na3NbO4_300K_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2361252'
loop_
_audit_author_name
_audit_author_address
'Kent J. Griffith'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;

# Information for phase 1
_pd_block_id                     2024-06-06T13:21|Na3NbO4_300K|phase_1|noname

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS-II



# phase info for Na3NbO4 follows
_pd_phase_name                   Na3NbO4
_cell_measurement_temperature    300.0
_cell_length_a                   11.1218(4)
_cell_length_b                   13.00203(7)
_cell_length_c                   5.75288(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.4904(6)
_cell_angle_gamma                90
_cell_volume                     784.232(6)
_diffrn_ambient_temperature      300.0
_exptl_crystal_density_diffrn    3.8261
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Nb1 Nb5+ 0.00000 0.13269(11) 0.00000 1.0000 Uiso 0.00250(29) 4
Nb2 Nb5+ 0.26071(14) 0.00000 0.03085(29) 1.0000 Uiso 0.00302(31) 4
Na1 Na1+ 0.00000 0.37560(24) 0.00000 1.0000 Uiso 0.0072(7) 4
Na2 Na1+ 0.25000 0.25000 0.00000 1.0000 Uiso 0.0052(7) 4
Na3 Na1+ 0.24442(22) 0.12616(18) 0.5217(5) 1.0000 Uiso 0.0102(5) 8
Na4 Na1+ 0.00000 0.00000 0.50000 1.0000 Uiso 0.0054(9) 2
Na5 Na1+ 0.00000 0.25897(27) 0.50000 1.0000 Uiso 0.0130(8) 4
Na6 Na1+ 0.00000 0.50000 0.50000 1.0000 Uiso 0.0169(12) 2
O1 O2- 0.11143(19) 0.00000 0.1957(4) 1.0000 Uiso 0.0032(3) 4
O2 O2- 0.10324(13) 0.22813(10) 0.22635(25) 1.0000 Uiso 0.00444(24) 8
O3 O2- 0.15583(19) 0.50000 0.2055(3) 1.0000 Uiso 0.0049(3) 4
O4 O2- 0.12013(13) 0.11149(10) 0.81190(23) 1.0000 Uiso 0.00381(23) 8
O5 O2- 0.14651(13) 0.39277(11) 0.76783(23) 1.0000 Uiso 0.00518(23) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
Na+1 24 3.2565 3.9362 1.3998 1.0032 2.6671 6.1153 0.2001 14.039 0.404 0.363
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
Nb+5 8 17.9163 13.3417 10.799 0.3379 1.1245 0.0288 9.2821 25.7228 -6.3934
0.7054 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O-2 32 3.7694 2.5334 1.9158 1.5509 15.0797 6.3043 40.3445 0.3129 0.2279 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            2
_chemical_formula_sum            'Na12 Nb4 O16'
_chemical_formula_weight         903.49

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 Na1 3.158(3) 1_555 1_555 yes
Nb1 Na2 3.1713(7) 1_555 1_555 yes
Nb1 Na2 3.1713(7) 1_555 2_555 yes
Nb1 O1 2.2020(16) 1_555 1_555 yes
Nb1 O1 2.2020(16) 1_555 2_555 yes
Nb1 O2 1.8858(18) 1_555 1_555 yes
Nb1 O2 1.8858(18) 1_555 2_555 yes
Nb1 O4 1.9992(14) 1_555 1_554 yes
Nb1 O4 1.9992(14) 1_555 2_556 yes
Nb2 Na1 3.1695(20) 1_555 5_545 yes
Nb2 Na1 3.1695(20) 1_555 7_555 yes
Nb2 Na6 3.0942(16) 1_555 5_545 yes
Nb2 O1 2.1694(24) 1_555 1_555 yes
Nb2 O3 1.8851(23) 1_555 6_545 yes
Nb2 O4 2.1951(17) 1_555 1_554 yes
Nb2 O4 2.1951(17) 1_555 4_554 yes
Nb2 O5 1.8848(17) 1_555 6_546 yes
Nb2 O5 1.8848(17) 1_555 7_556 yes
Na1 Nb1 3.158(3) 1_555 1_555 yes
Na1 Nb2 3.1695(20) 1_555 5_455 yes
Na1 Nb2 3.1695(20) 1_555 6_555 yes
Na1 Na1 3.235(6) 1_555 3_565 yes
Na1 Na2 3.2245(16) 1_555 1_555 yes
Na1 Na2 3.2245(16) 1_555 2_555 yes
Na1 Na3 3.2298(24) 1_555 7_556 yes
Na1 Na3 3.2298(24) 1_555 8_454 yes
Na1 Na5 3.2517(24) 1_555 1_554 yes
Na1 Na5 3.2517(24) 1_555 1_555 yes
Na1 Na6 3.3000(15) 1_555 1_554 yes
Na1 Na6 3.3000(15) 1_555 1_555 yes
Na1 O2 2.3859(27) 1_555 1_555 yes
Na1 O2 2.3859(27) 1_555 2_555 yes
Na1 O3 2.3771(25) 1_555 1_555 yes
Na1 O3 2.3771(25) 1_555 2_555 yes
Na1 O5 2.4374(13) 1_555 1_554 yes
Na1 O5 2.4374(13) 1_555 2_556 yes
Na2 Nb1 3.1713(7) 1_555 1_555 yes
Na2 Nb1 3.1713(7) 1_555 7_555 yes
Na2 Na1 3.2245(16) 1_555 1_555 yes
Na2 Na1 3.2245(16) 1_555 7_555 yes
Na2 Na3 3.1706(26) 1_555 1_554 yes
Na2 Na3 3.4249(24) 1_555 1_555 yes
Na2 Na3 3.4249(24) 1_555 7_555 yes
Na2 Na3 3.1706(26) 1_555 7_556 yes
Na2 Na5 3.26826(12) 1_555 1_554 yes
Na2 Na5 3.26826(12) 1_555 7_556 yes
Na2 O2 2.4205(13) 1_555 1_555 yes
Na2 O2 2.4205(13) 1_555 7_555 yes
Na2 O4 2.3361(13) 1_555 1_554 yes
Na2 O4 2.3361(13) 1_555 7_556 yes
Na2 O5 2.3513(14) 1_555 1_554 yes
Na2 O5 2.3513(14) 1_555 7_556 yes
Na3 Na1 3.2298(24) 1_555 7_556 yes
Na3 Na2 3.4249(24) 1_555 1_555 yes
Na3 Na2 3.1706(26) 1_555 1_556 yes
Na3 Na3 3.281(5) 1_555 4_555 yes
Na3 Na3 3.236(5) 1_555 7_556 yes
Na3 Na4 3.1415(23) 1_555 1_555 yes
Na3 Na5 3.188(3) 1_555 1_555 yes
Na3 Na5 3.2501(28) 1_555 7_556 yes
Na3 Na6 3.3201(24) 1_555 5_545 yes
Na3 O1 2.5584(27) 1_555 1_555 yes
Na3 O2 2.3088(26) 1_555 1_555 yes
Na3 O2 2.6308(25) 1_555 7_556 yes
Na3 O3 2.2850(26) 1_555 6_546 yes
Na3 O4 2.5047(30) 1_555 1_555 yes
Na3 O5 2.3782(27) 1_555 7_556 yes
Na4 Na3 3.1415(23) 1_555 1_555 yes
Na4 Na3 3.1415(23) 1_555 2_556 yes
Na4 Na3 3.1415(23) 1_555 3_556 yes
Na4 Na3 3.1415(23) 1_555 4_555 yes
Na4 Na5 3.367(3) 1_555 1_555 yes
Na4 Na5 3.367(3) 1_555 3_556 yes
Na4 O1 2.4594(20) 1_555 1_555 yes
Na4 O1 2.4594(20) 1_555 2_556 yes
Na4 O4 2.3465(13) 1_555 1_555 yes
Na4 O4 2.3465(13) 1_555 2_556 yes
Na4 O4 2.3465(13) 1_555 3_556 yes
Na4 O4 2.3465(13) 1_555 4_555 yes
Na5 Na1 3.2517(24) 1_555 1_555 yes
Na5 Na1 3.2517(24) 1_555 1_556 yes
Na5 Na2 3.26826(12) 1_555 1_556 yes
Na5 Na2 3.26826(12) 1_555 2_555 yes
Na5 Na3 3.188(3) 1_555 1_555 yes
Na5 Na3 3.188(3) 1_555 2_556 yes
Na5 Na3 3.2501(28) 1_555 7_556 yes
Na5 Na3 3.2501(28) 1_555 8_455 yes
Na5 Na4 3.367(3) 1_555 1_555 yes
Na5 Na6 3.134(3) 1_555 1_555 yes
Na5 O2 2.2724(15) 1_555 1_555 yes
Na5 O2 2.2724(15) 1_555 2_556 yes
Na5 O4 2.6612(27) 1_555 1_555 yes
Na5 O4 2.6612(27) 1_555 2_556 yes
Na5 O5 2.5259(27) 1_555 1_555 yes
Na5 O5 2.5259(27) 1_555 2_556 yes
Na6 Nb2 3.0942(16) 1_555 5_455 yes
Na6 Nb2 3.0942(16) 1_555 6_556 yes
Na6 Na1 3.3000(15) 1_555 1_555 yes
Na6 Na1 3.3000(15) 1_555 1_556 yes
Na6 Na1 3.3000(15) 1_555 3_565 yes
Na6 Na1 3.3000(15) 1_555 3_566 yes
Na6 Na3 3.3201(24) 1_555 5_455 yes
Na6 Na3 3.3201(24) 1_555 6_556 yes
Na6 Na3 3.3201(24) 1_555 7_556 yes
Na6 Na3 3.3201(24) 1_555 8_455 yes
Na6 Na5 3.134(3) 1_555 1_555 yes
Na6 Na5 3.134(3) 1_555 3_566 yes
Na6 O5 2.3017(14) 1_555 1_555 yes
Na6 O5 2.3017(14) 1_555 2_556 yes
Na6 O5 2.3017(14) 1_555 3_566 yes
Na6 O5 2.3017(14) 1_555 4_565 yes
O1 Nb1 2.2020(16) 1_555 1_555 yes
O1 Nb1 2.2020(16) 1_555 3_555 yes
O1 Nb2 2.1694(24) 1_555 1_555 yes
O1 Na3 2.5584(27) 1_555 1_555 yes
O1 Na3 2.5584(27) 1_555 4_555 yes
O1 Na4 2.4594(20) 1_555 1_555 yes
O2 Nb1 1.8858(18) 1_555 1_555 yes
O2 Na1 2.3859(27) 1_555 1_555 yes
O2 Na2 2.4205(13) 1_555 1_555 yes
O2 Na3 2.3088(26) 1_555 1_555 yes
O2 Na3 2.6308(25) 1_555 7_556 yes
O2 Na5 2.2724(15) 1_555 1_555 yes
O3 Nb2 1.8851(23) 1_555 6_555 yes
O3 Na1 2.3771(25) 1_555 1_555 yes
O3 Na1 2.3771(25) 1_555 3_565 yes
O3 Na3 2.2850(26) 1_555 6_556 yes
O3 Na3 2.2850(26) 1_555 7_556 yes
O4 Nb1 1.9992(14) 1_555 1_556 yes
O4 Nb2 2.1951(17) 1_555 1_556 yes
O4 Na2 2.3361(13) 1_555 1_556 yes
O4 Na3 2.5047(30) 1_555 1_555 yes
O4 Na4 2.3465(13) 1_555 1_555 yes
O4 Na5 2.6612(27) 1_555 1_555 yes
O5 Nb2 1.8848(17) 1_555 6_556 yes
O5 Na1 2.4374(13) 1_555 1_556 yes
O5 Na2 2.3513(14) 1_555 1_556 yes
O5 Na3 2.3782(27) 1_555 7_556 yes
O5 Na5 2.5259(27) 1_555 1_555 yes
O5 Na6 2.3017(14) 1_555 1_555 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nb1 O2 97.70(11) 1_555 1_555 2_555 yes
O2 Nb1 O4 95.83(5) 1_555 1_555 1_554 yes
O2 Nb1 O4 94.58(6) 2_555 1_555 1_554 yes
O2 Nb1 O4 94.58(6) 1_555 1_555 2_556 yes
O2 Nb1 O4 95.83(5) 2_555 1_555 2_556 yes
O4 Nb1 O4 164.15(10) 1_554 1_555 2_556 yes
O3 Nb2 O5 98.21(7) 6_545 1_555 6_546 yes
O3 Nb2 O5 98.21(7) 6_545 1_555 7_556 yes
O5 Nb2 O5 95.42(11) 6_546 1_555 7_556 yes
Na1 Na1 Na2 120.43(5) 3_565 1_555 1_555 yes
Na1 Na1 Na2 120.43(5) 3_565 1_555 2_555 yes
Na2 Na1 Na2 119.15(10) 1_555 1_555 2_555 yes
Na1 Na1 Na3 90.41(8) 3_565 1_555 7_556 yes
Na2 Na1 Na3 58.84(5) 1_555 1_555 7_556 yes
Na2 Na1 Na3 120.68(7) 2_555 1_555 7_556 yes
Na1 Na1 Na3 90.41(8) 3_565 1_555 8_454 yes
Na2 Na1 Na3 120.68(7) 1_555 1_555 8_454 yes
Na2 Na1 Na3 58.84(5) 2_555 1_555 8_454 yes
Na3 Na1 Na3 179.19(15) 7_556 1_555 8_454 yes
Na1 Na1 O3 47.12(7) 3_565 1_555 1_555 yes
Na2 Na1 O3 81.90(4) 1_555 1_555 1_555 yes
Na2 Na1 O3 146.11(6) 2_555 1_555 1_555 yes
Na3 Na1 O3 44.98(5) 7_556 1_555 1_555 yes
Na3 Na1 O3 135.80(13) 8_454 1_555 1_555 yes
Na1 Na1 O3 47.12(7) 3_565 1_555 2_555 yes
Na2 Na1 O3 146.11(6) 1_555 1_555 2_555 yes
Na2 Na1 O3 81.90(4) 2_555 1_555 2_555 yes
Na3 Na1 O3 135.80(13) 7_556 1_555 2_555 yes
Na3 Na1 O3 44.98(5) 8_454 1_555 2_555 yes
O3 Na1 O3 94.24(13) 1_555 1_555 2_555 yes
Na1 Na2 Na1 180 1_555 1_555 7_555 yes
Na1 Na2 Na3 119.34(4) 1_555 1_555 1_554 yes
Na1 Na2 Na3 60.66(4) 7_555 1_555 1_554 yes
Na1 Na2 Na3 60.66(4) 1_555 1_555 7_556 yes
Na1 Na2 Na3 119.34(4) 7_555 1_555 7_556 yes
Na3 Na2 Na3 180 1_554 1_555 7_556 yes
Na1 Na2 O4 89.46(6) 1_555 1_555 1_554 yes
Na1 Na2 O4 90.54(6) 7_555 1_555 1_554 yes
Na3 Na2 O4 51.43(5) 1_554 1_555 1_554 yes
Na3 Na2 O4 128.57(5) 7_556 1_555 1_554 yes
Na1 Na2 O4 90.54(6) 1_555 1_555 7_556 yes
Na1 Na2 O4 89.46(6) 7_555 1_555 7_556 yes
Na3 Na2 O4 128.57(5) 1_554 1_555 7_556 yes
Na3 Na2 O4 51.43(5) 7_556 1_555 7_556 yes
O4 Na2 O4 180 1_554 1_555 7_556 yes
Na1 Na2 O5 48.81(5) 1_555 1_555 1_554 yes
Na1 Na2 O5 131.19(5) 7_555 1_555 1_554 yes
Na3 Na2 O5 92.51(5) 1_554 1_555 1_554 yes
Na3 Na2 O5 87.49(5) 7_556 1_555 1_554 yes
O4 Na2 O5 103.63(5) 1_554 1_555 1_554 yes
O4 Na2 O5 76.37(5) 7_556 1_555 1_554 yes
Na1 Na2 O5 131.19(5) 1_555 1_555 7_556 yes
Na1 Na2 O5 48.81(5) 7_555 1_555 7_556 yes
Na3 Na2 O5 87.49(5) 1_554 1_555 7_556 yes
Na3 Na2 O5 92.51(5) 7_556 1_555 7_556 yes
O4 Na2 O5 76.37(5) 1_554 1_555 7_556 yes
O4 Na2 O5 103.63(5) 7_556 1_555 7_556 yes
O5 Na2 O5 180 1_554 1_555 7_556 yes
Na1 Na3 Na2 60.50(6) 7_556 1_555 1_556 yes
Na1 Na3 Na3 91.57(11) 7_556 1_555 7_556 yes
Na2 Na3 Na3 64.63(8) 1_556 1_555 7_556 yes
Na1 Na3 Na4 122.29(8) 7_556 1_555 1_555 yes
Na2 Na3 Na4 93.78(7) 1_556 1_555 1_555 yes
Na3 Na3 Na4 124.86(11) 7_556 1_555 1_555 yes
Na1 Na3 Na5 122.27(10) 7_556 1_555 1_555 yes
Na2 Na3 Na5 61.86(5) 1_556 1_555 1_555 yes
Na3 Na3 Na5 60.79(9) 7_556 1_555 1_555 yes
Na4 Na3 Na5 64.28(7) 1_555 1_555 1_555 yes
Na1 Na3 O2 145.10(13) 7_556 1_555 1_555 yes
Na2 Na3 O2 99.13(9) 1_556 1_555 1_555 yes
Na3 Na3 O2 53.54(8) 7_556 1_555 1_555 yes
Na4 Na3 O2 84.47(8) 1_555 1_555 1_555 yes
Na5 Na3 O2 45.44(6) 1_555 1_555 1_555 yes
Na1 Na3 O3 47.34(8) 7_556 1_555 6_546 yes
Na2 Na3 O3 84.51(9) 1_556 1_555 6_546 yes
Na3 Na3 O3 138.17(15) 7_556 1_555 6_546 yes
Na4 Na3 O3 82.41(8) 1_555 1_555 6_546 yes
Na5 Na3 O3 128.91(11) 1_555 1_555 6_546 yes
O2 Na3 O3 166.59(13) 1_555 1_555 6_546 yes
Na1 Na3 O5 94.95(8) 7_556 1_555 7_556 yes
Na2 Na3 O5 142.52(10) 1_556 1_555 7_556 yes
Na3 Na3 O5 90.41(11) 7_556 1_555 7_556 yes
Na4 Na3 O5 123.71(10) 1_555 1_555 7_556 yes
Na5 Na3 O5 131.01(10) 1_555 1_555 7_556 yes
O2 Na3 O5 85.67(10) 1_555 1_555 7_556 yes
O3 Na3 O5 99.35(11) 6_546 1_555 7_556 yes
Na3 Na4 Na3 117.05(9) 1_555 1_555 2_556 yes
Na3 Na4 Na3 180 1_555 1_555 3_556 yes
Na3 Na4 Na3 62.95(9) 2_556 1_555 3_556 yes
Na3 Na4 Na3 62.95(9) 1_555 1_555 4_555 yes
Na3 Na4 Na3 180 2_556 1_555 4_555 yes
Na3 Na4 Na3 117.05(9) 3_556 1_555 4_555 yes
Na3 Na4 O4 51.88(6) 1_555 1_555 1_555 yes
Na3 Na4 O4 88.41(5) 2_556 1_555 1_555 yes
Na3 Na4 O4 128.12(6) 3_556 1_555 1_555 yes
Na3 Na4 O4 91.59(5) 4_555 1_555 1_555 yes
Na3 Na4 O4 88.41(5) 1_555 1_555 2_556 yes
Na3 Na4 O4 51.88(6) 2_556 1_555 2_556 yes
Na3 Na4 O4 91.59(5) 3_556 1_555 2_556 yes
Na3 Na4 O4 128.12(6) 4_555 1_555 2_556 yes
O4 Na4 O4 103.69(6) 1_555 1_555 2_556 yes
Na3 Na4 O4 128.12(6) 1_555 1_555 3_556 yes
Na3 Na4 O4 91.59(5) 2_556 1_555 3_556 yes
Na3 Na4 O4 51.88(6) 3_556 1_555 3_556 yes
Na3 Na4 O4 88.41(5) 4_555 1_555 3_556 yes
O4 Na4 O4 180 1_555 1_555 3_556 yes
O4 Na4 O4 76.31(6) 2_556 1_555 3_556 yes
Na3 Na4 O4 91.59(5) 1_555 1_555 4_555 yes
Na3 Na4 O4 128.12(6) 2_556 1_555 4_555 yes
Na3 Na4 O4 88.41(5) 3_556 1_555 4_555 yes
Na3 Na4 O4 51.88(6) 4_555 1_555 4_555 yes
O4 Na4 O4 76.31(6) 1_555 1_555 4_555 yes
O4 Na4 O4 180 2_556 1_555 4_555 yes
O4 Na4 O4 103.69(6) 3_556 1_555 4_555 yes
Na3 Na5 Na3 114.40(14) 1_555 1_555 2_556 yes
Na3 Na5 Na6 122.80(7) 1_555 1_555 1_555 yes
Na3 Na5 Na6 122.80(7) 2_556 1_555 1_555 yes
Na3 Na5 O2 46.38(7) 1_555 1_555 1_555 yes
Na3 Na5 O2 119.91(11) 2_556 1_555 1_555 yes
Na6 Na5 O2 100.16(9) 1_555 1_555 1_555 yes
Na3 Na5 O2 119.91(11) 1_555 1_555 2_556 yes
Na3 Na5 O2 46.38(7) 2_556 1_555 2_556 yes
Na6 Na5 O2 100.16(9) 1_555 1_555 2_556 yes
O2 Na5 O2 159.68(19) 1_555 1_555 2_556 yes
Na5 Na6 Na5 180 1_555 1_555 3_566 yes
Na5 Na6 O5 52.72(3) 1_555 1_555 1_555 yes
Na5 Na6 O5 127.28(3) 3_566 1_555 1_555 yes
Na5 Na6 O5 52.72(3) 1_555 1_555 2_556 yes
Na5 Na6 O5 127.28(3) 3_566 1_555 2_556 yes
O5 Na6 O5 105.43(7) 1_555 1_555 2_556 yes
Na5 Na6 O5 127.28(3) 1_555 1_555 3_566 yes
Na5 Na6 O5 52.72(3) 3_566 1_555 3_566 yes
O5 Na6 O5 180 1_555 1_555 3_566 yes
O5 Na6 O5 74.57(7) 2_556 1_555 3_566 yes
Na5 Na6 O5 127.28(3) 1_555 1_555 4_565 yes
Na5 Na6 O5 52.72(3) 3_566 1_555 4_565 yes
O5 Na6 O5 74.57(7) 1_555 1_555 4_565 yes
O5 Na6 O5 180 2_556 1_555 4_565 yes
O5 Na6 O5 105.43(7) 3_566 1_555 4_565 yes
Nb1 O2 Na3 103.78(10) 1_555 1_555 1_555 yes
Nb1 O2 Na5 105.22(8) 1_555 1_555 1_555 yes
Na3 O2 Na5 88.18(10) 1_555 1_555 1_555 yes
Nb2 O3 Na1 95.39(7) 6_555 1_555 1_555 yes
Nb2 O3 Na1 95.39(7) 6_555 1_555 3_565 yes
Na1 O3 Na1 85.76(13) 1_555 1_555 3_565 yes
Nb2 O3 Na3 104.61(10) 6_555 1_555 6_556 yes
Na1 O3 Na3 159.45(11) 1_555 1_555 6_556 yes
Na1 O3 Na3 87.68(8) 3_565 1_555 6_556 yes
Nb2 O3 Na3 104.61(10) 6_555 1_555 7_556 yes
Na1 O3 Na3 87.68(8) 1_555 1_555 7_556 yes
Na1 O3 Na3 159.45(11) 3_565 1_555 7_556 yes
Na3 O3 Na3 91.76(15) 6_556 1_555 7_556 yes
Nb1 O4 Na2 93.70(5) 1_556 1_555 1_556 yes
Nb1 O4 Na4 100.73(6) 1_556 1_555 1_555 yes
Na2 O4 Na4 159.51(6) 1_556 1_555 1_555 yes
Nb2 O5 Na2 99.85(6) 6_556 1_555 1_556 yes
Nb2 O5 Na3 101.79(10) 6_556 1_555 7_556 yes
Na2 O5 Na3 92.80(7) 1_556 1_555 7_556 yes
Nb2 O5 Na6 94.78(7) 6_556 1_555 1_555 yes
Na2 O5 Na6 164.05(7) 1_556 1_555 1_555 yes
Na3 O5 Na6 90.37(7) 7_556 1_555 1_555 yes
_pd_proc_ls_pref_orient_corr     
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_exptl_crystal_colour            white
_exptl_crystal_description       powder
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na3NbO4_20K_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2361251'
loop_
_audit_author_name
_audit_author_address
'Kent J. Griffith'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;

# Information for phase 1
_pd_block_id                     2024-06-06T13:20|Na3NbO4_20K|phase_1|noname

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS-II



# phase info for Na3NbO4 follows
_pd_phase_name                   Na3NbO4
_cell_measurement_temperature    20.0
_cell_length_a                   11.0923(5)
_cell_length_b                   12.97113(12)
_cell_length_c                   5.73501(16)
_cell_angle_alpha                90
_cell_angle_beta                 109.4294(7)
_cell_angle_gamma                90
_cell_volume                     778.161(19)
_diffrn_ambient_temperature      20.000
_exptl_crystal_density_diffrn    3.8560
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Nb1 Nb5+ 0.00000 0.13307(10) 0.00000 1.0000 Uiso -0.00007(25) 4
Nb2 Nb5+ 0.26061(12) 0.00000 0.02971(26) 1.0000 Uiso -0.00020(26) 4
Na1 Na1+ 0.00000 0.37530(21) 0.00000 1.0000 Uiso 0.0022(5) 4
Na2 Na1+ 0.25000 0.25000 0.00000 1.0000 Uiso 0.0016(6) 4
Na3 Na1+ 0.24561(19) 0.12653(15) 0.5216(4) 1.0000 Uiso 0.0034(4) 8
Na4 Na1+ 0.00000 0.00000 0.50000 1.0000 Uiso 0.0009(7) 2
Na5 Na1+ 0.00000 0.25943(23) 0.50000 1.0000 Uiso 0.0046(6) 4
Na6 Na1+ 0.00000 0.50000 0.50000 1.0000 Uiso 0.0049(8) 2
O1 O2- 0.11195(18) 0.00000 0.1970(3) 1.0000 Uiso 0.00138(31) 4
O2 O2- 0.10359(11) 0.22831(9) 0.22506(23) 1.0000 Uiso 0.00123(21) 8
O3 O2- 0.15520(17) 0.50000 0.20633(31) 1.0000 Uiso 0.00171(28) 4
O4 O2- 0.12042(12) 0.11160(9) 0.81067(21) 1.0000 Uiso 0.00140(20) 8
O5 O2- 0.14603(11) 0.39210(10) 0.76773(21) 1.0000 Uiso 0.00210(20) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
Na+1 24 3.2565 3.9362 1.3998 1.0032 2.6671 6.1153 0.2001 14.039 0.404 0.363
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
Nb+5 8 17.9163 13.3417 10.799 0.3379 1.1245 0.0288 9.2821 25.7228 -6.3934
0.7054 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O-2 32 3.7694 2.5334 1.9158 1.5509 15.0797 6.3043 40.3445 0.3129 0.2279 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            2
_chemical_formula_sum            'Na12 Nb4 O16'
_chemical_formula_weight         903.49

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 Na1 3.1420(31) 1_555 1_555 yes
Nb1 Na2 3.1608(6) 1_555 1_555 yes
Nb1 Na2 3.1608(6) 1_555 2_555 yes
Nb1 O1 2.2056(15) 1_555 1_555 yes
Nb1 O1 2.2056(15) 1_555 2_555 yes
Nb1 O2 1.8777(16) 1_555 1_555 yes
Nb1 O2 1.8777(16) 1_555 2_555 yes
Nb1 O4 2.0014(12) 1_555 1_554 yes
Nb1 O4 2.0014(12) 1_555 2_556 yes
Nb2 Na1 3.1618(18) 1_555 5_545 yes
Nb2 Na1 3.1618(18) 1_555 7_555 yes
Nb2 Na6 3.0920(14) 1_555 5_545 yes
Nb2 O1 2.1663(22) 1_555 1_555 yes
Nb2 O3 1.8829(20) 1_555 6_545 yes
Nb2 O4 2.1890(15) 1_555 1_554 yes
Nb2 O4 2.1890(15) 1_555 4_554 yes
Nb2 O5 1.8922(16) 1_555 6_546 yes
Nb2 O5 1.8922(16) 1_555 7_556 yes
Na1 Nb1 3.1420(31) 1_555 1_555 yes
Na1 Nb2 3.1618(18) 1_555 5_455 yes
Na1 Nb2 3.1618(18) 1_555 6_555 yes
Na1 Na1 3.235(6) 1_555 3_565 yes
Na1 Na2 3.2143(14) 1_555 1_555 yes
Na1 Na2 3.2143(14) 1_555 2_555 yes
Na1 Na3 3.2156(20) 1_555 7_556 yes
Na1 Na3 3.2156(20) 1_555 8_454 yes
Na1 Na5 3.2375(20) 1_555 1_554 yes
Na1 Na5 3.2375(20) 1_555 1_555 yes
Na1 Na6 3.2923(14) 1_555 1_554 yes
Na1 Na6 3.2923(14) 1_555 1_555 yes
Na1 O2 2.3737(24) 1_555 1_555 yes
Na1 O2 2.3737(24) 1_555 2_555 yes
Na1 O3 2.3717(23) 1_555 1_555 yes
Na1 O3 2.3717(23) 1_555 2_555 yes
Na1 O5 2.4251(12) 1_555 1_554 yes
Na1 O5 2.4251(12) 1_555 2_556 yes
Na2 Nb1 3.1608(6) 1_555 1_555 yes
Na2 Nb1 3.1608(6) 1_555 7_555 yes
Na2 Na1 3.2143(14) 1_555 1_555 yes
Na2 Na1 3.2143(14) 1_555 7_555 yes
Na2 Na3 3.1633(23) 1_555 1_554 yes
Na2 Na3 3.4076(20) 1_555 1_555 yes
Na2 Na3 3.4076(20) 1_555 7_555 yes
Na2 Na3 3.1633(23) 1_555 7_556 yes
Na2 Na5 3.26148(11) 1_555 1_554 yes
Na2 Na5 3.26148(11) 1_555 7_556 yes
Na2 O2 2.4036(12) 1_555 1_555 yes
Na2 O2 2.4036(12) 1_555 7_555 yes
Na2 O4 2.3301(12) 1_555 1_554 yes
Na2 O4 2.3301(12) 1_555 7_556 yes
Na2 O5 2.3409(13) 1_555 1_554 yes
Na2 O5 2.3409(13) 1_555 7_556 yes
Na3 Na1 3.2156(20) 1_555 7_556 yes
Na3 Na2 3.4076(20) 1_555 1_555 yes
Na3 Na2 3.1633(23) 1_555 1_556 yes
Na3 Na3 3.283(4) 1_555 4_555 yes
Na3 Na3 3.217(4) 1_555 7_556 yes
Na3 Na4 3.1476(19) 1_555 1_555 yes
Na3 Na5 3.1914(27) 1_555 1_555 yes
Na3 Na5 3.2246(24) 1_555 7_556 yes
Na3 Na6 3.3021(21) 1_555 5_545 yes
Na3 O1 2.5535(23) 1_555 1_555 yes
Na3 O2 2.3096(23) 1_555 1_555 yes
Na3 O2 2.6148(22) 1_555 7_556 yes
Na3 O3 2.2797(23) 1_555 6_546 yes
Na3 O4 2.4993(26) 1_555 1_555 yes
Na3 O5 2.3628(23) 1_555 7_556 yes
Na4 Na3 3.1476(19) 1_555 1_555 yes
Na4 Na3 3.1476(19) 1_555 2_556 yes
Na4 Na3 3.1476(19) 1_555 3_556 yes
Na4 Na3 3.1476(19) 1_555 4_555 yes
Na4 Na5 3.3651(29) 1_555 1_555 yes
Na4 Na5 3.3651(29) 1_555 3_556 yes
Na4 O1 2.4488(18) 1_555 1_555 yes
Na4 O1 2.4488(18) 1_555 2_556 yes
Na4 O4 2.3390(11) 1_555 1_555 yes
Na4 O4 2.3390(11) 1_555 2_556 yes
Na4 O4 2.3390(11) 1_555 3_556 yes
Na4 O4 2.3390(11) 1_555 4_555 yes
Na5 Na1 3.2375(20) 1_555 1_555 yes
Na5 Na1 3.2375(20) 1_555 1_556 yes
Na5 Na2 3.26148(11) 1_555 1_556 yes
Na5 Na2 3.26148(11) 1_555 2_555 yes
Na5 Na3 3.1914(27) 1_555 1_555 yes
Na5 Na3 3.1914(27) 1_555 2_556 yes
Na5 Na3 3.2246(24) 1_555 7_556 yes
Na5 Na3 3.2246(24) 1_555 8_455 yes
Na5 Na4 3.3651(29) 1_555 1_555 yes
Na5 Na6 3.1205(29) 1_555 1_555 yes
Na5 O2 2.2748(13) 1_555 1_555 yes
Na5 O2 2.2748(13) 1_555 2_556 yes
Na5 O4 2.6556(24) 1_555 1_555 yes
Na5 O4 2.6556(24) 1_555 2_556 yes
Na5 O5 2.5076(23) 1_555 1_555 yes
Na5 O5 2.5076(23) 1_555 2_556 yes
Na6 Nb2 3.0920(14) 1_555 5_455 yes
Na6 Nb2 3.0920(14) 1_555 6_556 yes
Na6 Na1 3.2923(14) 1_555 1_555 yes
Na6 Na1 3.2923(14) 1_555 1_556 yes
Na6 Na1 3.2923(14) 1_555 3_565 yes
Na6 Na1 3.2923(14) 1_555 3_566 yes
Na6 Na3 3.3021(21) 1_555 5_455 yes
Na6 Na3 3.3021(21) 1_555 6_556 yes
Na6 Na3 3.3021(21) 1_555 7_556 yes
Na6 Na3 3.3021(21) 1_555 8_455 yes
Na6 Na5 3.1205(29) 1_555 1_555 yes
Na6 Na5 3.1205(29) 1_555 3_566 yes
Na6 O5 2.2990(13) 1_555 1_555 yes
Na6 O5 2.2990(13) 1_555 2_556 yes
Na6 O5 2.2990(13) 1_555 3_566 yes
Na6 O5 2.2990(13) 1_555 4_565 yes
O1 Nb1 2.2056(15) 1_555 1_555 yes
O1 Nb1 2.2056(15) 1_555 3_555 yes
O1 Nb2 2.1663(22) 1_555 1_555 yes
O1 Na3 2.5535(23) 1_555 1_555 yes
O1 Na3 2.5535(23) 1_555 4_555 yes
O1 Na4 2.4488(18) 1_555 1_555 yes
O2 Nb1 1.8777(16) 1_555 1_555 yes
O2 Na1 2.3737(24) 1_555 1_555 yes
O2 Na2 2.4036(12) 1_555 1_555 yes
O2 Na3 2.3096(23) 1_555 1_555 yes
O2 Na3 2.6148(22) 1_555 7_556 yes
O2 Na5 2.2748(13) 1_555 1_555 yes
O3 Nb2 1.8829(20) 1_555 6_555 yes
O3 Na1 2.3717(23) 1_555 1_555 yes
O3 Na1 2.3717(23) 1_555 3_565 yes
O3 Na3 2.2797(23) 1_555 6_556 yes
O3 Na3 2.2797(23) 1_555 7_556 yes
O4 Nb1 2.0014(12) 1_555 1_556 yes
O4 Nb2 2.1890(15) 1_555 1_556 yes
O4 Na2 2.3301(12) 1_555 1_556 yes
O4 Na3 2.4993(26) 1_555 1_555 yes
O4 Na4 2.3390(11) 1_555 1_555 yes
O4 Na5 2.6556(24) 1_555 1_555 yes
O5 Nb2 1.8922(16) 1_555 6_556 yes
O5 Na1 2.4251(12) 1_555 1_556 yes
O5 Na2 2.3409(13) 1_555 1_556 yes
O5 Na3 2.3628(23) 1_555 7_556 yes
O5 Na5 2.5076(23) 1_555 1_555 yes
O5 Na6 2.2990(13) 1_555 1_555 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nb1 O2 97.71(10) 1_555 1_555 2_555 yes
O2 Nb1 O4 95.64(5) 1_555 1_555 1_554 yes
O2 Nb1 O4 94.87(5) 2_555 1_555 1_554 yes
O2 Nb1 O4 94.87(5) 1_555 1_555 2_556 yes
O2 Nb1 O4 95.64(5) 2_555 1_555 2_556 yes
O4 Nb1 O4 164.00(10) 1_554 1_555 2_556 yes
O3 Nb2 O5 98.07(7) 6_545 1_555 6_546 yes
O3 Nb2 O5 98.07(7) 6_545 1_555 7_556 yes
O5 Nb2 O5 95.41(10) 6_546 1_555 7_556 yes
Na1 Na1 Na2 120.37(4) 3_565 1_555 1_555 yes
Na1 Na1 Na2 120.37(4) 3_565 1_555 2_555 yes
Na2 Na1 Na2 119.25(9) 1_555 1_555 2_555 yes
Na1 Na1 Na3 90.42(7) 3_565 1_555 7_556 yes
Na2 Na1 Na3 58.94(4) 1_555 1_555 7_556 yes
Na2 Na1 Na3 120.56(6) 2_555 1_555 7_556 yes
Na1 Na1 Na3 90.42(7) 3_565 1_555 8_454 yes
Na2 Na1 Na3 120.56(6) 1_555 1_555 8_454 yes
Na2 Na1 Na3 58.94(4) 2_555 1_555 8_454 yes
Na3 Na1 Na3 179.15(13) 7_556 1_555 8_454 yes
Na1 Na1 Na5 117.66(7) 3_565 1_555 1_554 yes
Na2 Na1 Na5 60.73(4) 1_555 1_555 1_554 yes
Na2 Na1 Na5 91.11(6) 2_555 1_555 1_554 yes
Na3 Na1 Na5 119.59(6) 7_556 1_555 1_554 yes
Na3 Na1 Na5 59.96(4) 8_454 1_555 1_554 yes
Na1 Na1 Na5 117.66(7) 3_565 1_555 1_555 yes
Na2 Na1 Na5 91.11(6) 1_555 1_555 1_555 yes
Na2 Na1 Na5 60.73(4) 2_555 1_555 1_555 yes
Na3 Na1 Na5 59.96(4) 7_556 1_555 1_555 yes
Na3 Na1 Na5 119.59(6) 8_454 1_555 1_555 yes
Na5 Na1 Na5 124.68(14) 1_554 1_555 1_555 yes
Na1 Na1 O2 143.44(5) 3_565 1_555 1_555 yes
Na2 Na1 O2 48.11(4) 1_555 1_555 1_555 yes
Na2 Na1 O2 81.69(7) 2_555 1_555 1_555 yes
Na3 Na1 O2 53.23(4) 7_556 1_555 1_555 yes
Na3 Na1 O2 125.92(11) 8_454 1_555 1_555 yes
Na5 Na1 O2 88.06(9) 1_554 1_555 1_555 yes
Na5 Na1 O2 44.61(5) 1_555 1_555 1_555 yes
Na1 Na1 O2 143.44(5) 3_565 1_555 2_555 yes
Na2 Na1 O2 81.69(7) 1_555 1_555 2_555 yes
Na2 Na1 O2 48.11(4) 2_555 1_555 2_555 yes
Na3 Na1 O2 125.92(11) 7_556 1_555 2_555 yes
Na3 Na1 O2 53.23(4) 8_454 1_555 2_555 yes
Na5 Na1 O2 44.61(5) 1_554 1_555 2_555 yes
Na5 Na1 O2 88.06(9) 1_555 1_555 2_555 yes
O2 Na1 O2 73.13(10) 1_555 1_555 2_555 yes
Na1 Na1 O3 47.00(6) 3_565 1_555 1_555 yes
Na2 Na1 O3 82.06(3) 1_555 1_555 1_555 yes
Na2 Na1 O3 145.88(5) 2_555 1_555 1_555 yes
Na3 Na1 O3 45.09(5) 7_556 1_555 1_555 yes
Na3 Na1 O3 135.73(11) 8_454 1_555 1_555 yes
Na5 Na1 O3 123.00(5) 1_554 1_555 1_555 yes
Na5 Na1 O3 95.08(5) 1_555 1_555 1_555 yes
O2 Na1 O3 97.86(4) 1_555 1_555 1_555 yes
O2 Na1 O3 163.50(7) 2_555 1_555 1_555 yes
Na1 Na1 O3 47.00(6) 3_565 1_555 2_555 yes
Na2 Na1 O3 145.88(5) 1_555 1_555 2_555 yes
Na2 Na1 O3 82.06(3) 2_555 1_555 2_555 yes
Na3 Na1 O3 135.73(11) 7_556 1_555 2_555 yes
Na3 Na1 O3 45.09(5) 8_454 1_555 2_555 yes
Na5 Na1 O3 95.08(5) 1_554 1_555 2_555 yes
Na5 Na1 O3 123.00(5) 1_555 1_555 2_555 yes
O2 Na1 O3 163.50(7) 1_555 1_555 2_555 yes
O2 Na1 O3 97.86(4) 2_555 1_555 2_555 yes
O3 Na1 O3 94.00(12) 1_555 1_555 2_555 yes
Na1 Na2 Na1 180 1_555 1_555 7_555 yes
Na1 Na2 Na3 119.45(4) 1_555 1_555 1_554 yes
Na1 Na2 Na3 60.55(4) 7_555 1_555 1_554 yes
Na1 Na2 Na3 60.55(4) 1_555 1_555 7_556 yes
Na1 Na2 Na3 119.45(4) 7_555 1_555 7_556 yes
Na3 Na2 Na3 180 1_554 1_555 7_556 yes
Na1 Na2 O4 89.49(5) 1_555 1_555 1_554 yes
Na1 Na2 O4 90.51(5) 7_555 1_555 1_554 yes
Na3 Na2 O4 51.44(5) 1_554 1_555 1_554 yes
Na3 Na2 O4 128.56(5) 7_556 1_555 1_554 yes
Na1 Na2 O4 90.51(5) 1_555 1_555 7_556 yes
Na1 Na2 O4 89.49(5) 7_555 1_555 7_556 yes
Na3 Na2 O4 128.56(5) 1_554 1_555 7_556 yes
Na3 Na2 O4 51.44(5) 7_556 1_555 7_556 yes
O4 Na2 O4 180 1_554 1_555 7_556 yes
Na1 Na2 O5 48.71(4) 1_555 1_555 1_554 yes
Na1 Na2 O5 131.29(4) 7_555 1_555 1_554 yes
Na3 Na2 O5 92.44(5) 1_554 1_555 1_554 yes
Na3 Na2 O5 87.56(5) 7_556 1_555 1_554 yes
O4 Na2 O5 103.34(4) 1_554 1_555 1_554 yes
O4 Na2 O5 76.66(4) 7_556 1_555 1_554 yes
Na1 Na2 O5 131.29(4) 1_555 1_555 7_556 yes
Na1 Na2 O5 48.71(4) 7_555 1_555 7_556 yes
Na3 Na2 O5 87.56(5) 1_554 1_555 7_556 yes
Na3 Na2 O5 92.44(5) 7_556 1_555 7_556 yes
O4 Na2 O5 76.66(4) 1_554 1_555 7_556 yes
O4 Na2 O5 103.34(4) 7_556 1_555 7_556 yes
O5 Na2 O5 180 1_554 1_555 7_556 yes
Na1 Na3 Na2 60.51(5) 7_556 1_555 1_556 yes
Na1 Na3 Na3 91.87(10) 7_556 1_555 7_556 yes
Na2 Na3 Na3 64.56(7) 1_556 1_555 7_556 yes
Na1 Na3 Na4 122.15(7) 7_556 1_555 1_555 yes
Na2 Na3 Na4 93.52(6) 1_556 1_555 1_555 yes
Na3 Na3 Na4 124.35(10) 7_556 1_555 1_555 yes
Na1 Na3 Na5 122.18(9) 7_556 1_555 1_555 yes
Na2 Na3 Na5 61.76(5) 1_556 1_555 1_555 yes
Na3 Na3 Na5 60.43(8) 7_556 1_555 1_555 yes
Na4 Na3 Na5 64.12(6) 1_555 1_555 1_555 yes
Na1 Na3 Na5 60.36(5) 7_556 1_555 7_556 yes
Na2 Na3 Na5 92.28(6) 1_556 1_555 7_556 yes
Na3 Na3 Na5 59.40(8) 7_556 1_555 7_556 yes
Na4 Na3 Na5 174.11(8) 1_555 1_555 7_556 yes
Na5 Na3 Na5 119.83(6) 1_555 1_555 7_556 yes
Na1 Na3 O2 145.34(11) 7_556 1_555 1_555 yes
Na2 Na3 O2 99.16(8) 1_556 1_555 1_555 yes
Na3 Na3 O2 53.48(7) 7_556 1_555 1_555 yes
Na4 Na3 O2 84.24(7) 1_555 1_555 1_555 yes
Na5 Na3 O2 45.43(5) 1_555 1_555 1_555 yes
Na5 Na3 O2 95.79(8) 7_556 1_555 1_555 yes
Na1 Na3 O3 47.46(7) 7_556 1_555 6_546 yes
Na2 Na3 O3 84.61(7) 1_556 1_555 6_546 yes
Na3 Na3 O3 138.55(12) 7_556 1_555 6_546 yes
Na4 Na3 O3 82.29(7) 1_555 1_555 6_546 yes
Na5 Na3 O3 128.82(9) 1_555 1_555 6_546 yes
Na5 Na3 O3 97.31(8) 7_556 1_555 6_546 yes
O2 Na3 O3 166.22(11) 1_555 1_555 6_546 yes
Na1 Na3 O5 95.25(7) 7_556 1_555 7_556 yes
Na2 Na3 O5 142.77(9) 1_556 1_555 7_556 yes
Na3 Na3 O5 90.71(9) 7_556 1_555 7_556 yes
Na4 Na3 O5 123.70(9) 1_555 1_555 7_556 yes
Na5 Na3 O5 130.93(8) 1_555 1_555 7_556 yes
Na5 Na3 O5 50.50(5) 7_556 1_555 7_556 yes
O2 Na3 O5 85.59(8) 1_555 1_555 7_556 yes
O3 Na3 O5 99.47(9) 6_546 1_555 7_556 yes
Na3 Na4 Na3 117.14(7) 1_555 1_555 2_556 yes
Na3 Na4 Na3 180 1_555 1_555 3_556 yes
Na3 Na4 Na3 62.86(7) 2_556 1_555 3_556 yes
Na3 Na4 Na3 62.86(7) 1_555 1_555 4_555 yes
Na3 Na4 Na3 180 2_556 1_555 4_555 yes
Na3 Na4 Na3 117.14(7) 3_556 1_555 4_555 yes
Na3 Na4 O4 51.67(5) 1_555 1_555 1_555 yes
Na3 Na4 O4 88.55(5) 2_556 1_555 1_555 yes
Na3 Na4 O4 128.33(5) 3_556 1_555 1_555 yes
Na3 Na4 O4 91.45(5) 4_555 1_555 1_555 yes
Na3 Na4 O4 88.55(5) 1_555 1_555 2_556 yes
Na3 Na4 O4 51.67(5) 2_556 1_555 2_556 yes
Na3 Na4 O4 91.45(5) 3_556 1_555 2_556 yes
Na3 Na4 O4 128.33(5) 4_555 1_555 2_556 yes
O4 Na4 O4 103.53(6) 1_555 1_555 2_556 yes
Na3 Na4 O4 128.33(5) 1_555 1_555 3_556 yes
Na3 Na4 O4 91.45(5) 2_556 1_555 3_556 yes
Na3 Na4 O4 51.67(5) 3_556 1_555 3_556 yes
Na3 Na4 O4 88.55(5) 4_555 1_555 3_556 yes
O4 Na4 O4 180 1_555 1_555 3_556 yes
O4 Na4 O4 76.47(6) 2_556 1_555 3_556 yes
Na3 Na4 O4 91.45(5) 1_555 1_555 4_555 yes
Na3 Na4 O4 128.33(5) 2_556 1_555 4_555 yes
Na3 Na4 O4 88.55(5) 3_556 1_555 4_555 yes
Na3 Na4 O4 51.67(5) 4_555 1_555 4_555 yes
O4 Na4 O4 76.47(6) 1_555 1_555 4_555 yes
O4 Na4 O4 180 2_556 1_555 4_555 yes
O4 Na4 O4 103.53(6) 3_556 1_555 4_555 yes
Na1 Na5 Na1 124.68(14) 1_555 1_555 1_556 yes
Na1 Na5 Na3 91.92(4) 1_555 1_555 1_555 yes
Na1 Na5 Na3 117.90(4) 1_556 1_555 1_555 yes
Na1 Na5 Na3 117.90(4) 1_555 1_555 2_556 yes
Na1 Na5 Na3 91.92(4) 1_556 1_555 2_556 yes
Na3 Na5 Na3 114.61(11) 1_555 1_555 2_556 yes
Na1 Na5 Na3 59.68(5) 1_555 1_555 7_556 yes
Na1 Na5 Na3 94.52(7) 1_556 1_555 7_556 yes
Na3 Na5 Na3 60.17(6) 1_555 1_555 7_556 yes
Na3 Na5 Na3 173.18(8) 2_556 1_555 7_556 yes
Na1 Na5 Na3 94.52(7) 1_555 1_555 8_455 yes
Na1 Na5 Na3 59.68(5) 1_556 1_555 8_455 yes
Na3 Na5 Na3 173.18(8) 1_555 1_555 8_455 yes
Na3 Na5 Na3 60.17(6) 2_556 1_555 8_455 yes
Na3 Na5 Na3 125.39(11) 7_556 1_555 8_455 yes
Na1 Na5 Na6 62.34(7) 1_555 1_555 1_555 yes
Na1 Na5 Na6 62.34(7) 1_556 1_555 1_555 yes
Na3 Na5 Na6 122.69(6) 1_555 1_555 1_555 yes
Na3 Na5 Na6 122.69(6) 2_556 1_555 1_555 yes
Na3 Na5 Na6 62.69(6) 7_556 1_555 1_555 yes
Na3 Na5 Na6 62.69(6) 8_455 1_555 1_555 yes
Na1 Na5 O2 47.13(4) 1_555 1_555 1_555 yes
Na1 Na5 O2 147.68(8) 1_556 1_555 1_555 yes
Na3 Na5 O2 46.33(6) 1_555 1_555 1_555 yes
Na3 Na5 O2 119.92(9) 2_556 1_555 1_555 yes
Na3 Na5 O2 53.46(6) 7_556 1_555 1_555 yes
Na3 Na5 O2 139.31(6) 8_455 1_555 1_555 yes
Na6 Na5 O2 100.22(8) 1_555 1_555 1_555 yes
Na1 Na5 O2 147.68(8) 1_555 1_555 2_556 yes
Na1 Na5 O2 47.13(4) 1_556 1_555 2_556 yes
Na3 Na5 O2 119.92(9) 1_555 1_555 2_556 yes
Na3 Na5 O2 46.33(6) 2_556 1_555 2_556 yes
Na3 Na5 O2 139.31(6) 7_556 1_555 2_556 yes
Na3 Na5 O2 53.46(6) 8_455 1_555 2_556 yes
Na6 Na5 O2 100.22(8) 1_555 1_555 2_556 yes
O2 Na5 O2 159.56(16) 1_555 1_555 2_556 yes
Na5 Na6 Na5 180 1_555 1_555 3_566 yes
Na5 Na6 O5 52.499(31) 1_555 1_555 1_555 yes
Na5 Na6 O5 127.501(31) 3_566 1_555 1_555 yes
Na5 Na6 O5 52.499(31) 1_555 1_555 2_556 yes
Na5 Na6 O5 127.501(31) 3_566 1_555 2_556 yes
O5 Na6 O5 105.00(6) 1_555 1_555 2_556 yes
Na5 Na6 O5 127.501(31) 1_555 1_555 3_566 yes
Na5 Na6 O5 52.499(31) 3_566 1_555 3_566 yes
O5 Na6 O5 180 1_555 1_555 3_566 yes
O5 Na6 O5 75.00(6) 2_556 1_555 3_566 yes
Na5 Na6 O5 127.501(31) 1_555 1_555 4_565 yes
Na5 Na6 O5 52.499(31) 3_566 1_555 4_565 yes
O5 Na6 O5 75.00(6) 1_555 1_555 4_565 yes
O5 Na6 O5 180 2_556 1_555 4_565 yes
O5 Na6 O5 105.00(6) 3_566 1_555 4_565 yes
Nb1 O2 Na1 94.58(7) 1_555 1_555 1_555 yes
Nb1 O2 Na3 103.98(9) 1_555 1_555 1_555 yes
Na1 O2 Na3 161.39(10) 1_555 1_555 1_555 yes
Nb1 O2 Na5 104.98(7) 1_555 1_555 1_555 yes
Na1 O2 Na5 88.26(7) 1_555 1_555 1_555 yes
Na3 O2 Na5 88.23(8) 1_555 1_555 1_555 yes
Nb2 O3 Na1 95.31(6) 6_555 1_555 1_555 yes
Nb2 O3 Na1 95.31(6) 6_555 1_555 3_565 yes
Na1 O3 Na1 86.00(12) 1_555 1_555 3_565 yes
Nb2 O3 Na3 104.49(9) 6_555 1_555 6_556 yes
Na1 O3 Na3 159.63(10) 1_555 1_555 6_556 yes
Na1 O3 Na3 87.45(7) 3_565 1_555 6_556 yes
Nb2 O3 Na3 104.49(9) 6_555 1_555 7_556 yes
Na1 O3 Na3 87.45(7) 1_555 1_555 7_556 yes
Na1 O3 Na3 159.63(10) 3_565 1_555 7_556 yes
Na3 O3 Na3 92.10(13) 6_556 1_555 7_556 yes
Nb1 O4 Na2 93.41(5) 1_556 1_555 1_556 yes
Nb1 O4 Na4 100.62(6) 1_556 1_555 1_555 yes
Na2 O4 Na4 159.92(6) 1_556 1_555 1_555 yes
Nb2 O5 Na2 99.65(6) 6_556 1_555 1_556 yes
Nb2 O5 Na3 101.80(9) 6_556 1_555 7_556 yes
Na2 O5 Na3 92.85(6) 1_556 1_555 7_556 yes
Nb2 O5 Na6 94.58(6) 6_556 1_555 1_555 yes
Na2 O5 Na6 164.51(6) 1_556 1_555 1_555 yes
Na3 O5 Na6 90.19(6) 7_556 1_555 1_555 yes
_pd_proc_ls_pref_orient_corr     
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_exptl_crystal_colour            white
_exptl_crystal_description       powder
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Li3NbO4_20K_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2361253'
loop_
_audit_author_name
_audit_author_address
'Kent J. Griffith'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;

# Information for phase 1
_pd_block_id                     2024-06-06T12:55|Li3NbO4_20K|phase_1|noname

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================


# 8. Phase information from GSAS-II



# phase info for Li3NbO4 follows
_pd_phase_name                   Li3NbO4
_cell_measurement_temperature    20.0
_cell_length_a                   10.362(15)
_cell_length_b                   11.9047(27)
_cell_length_c                   5.179(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.830(19)
_cell_angle_gamma                90
_cell_volume                     600.96(10)
_diffrn_ambient_temperature      20.000
_exptl_crystal_density_diffrn    3.9286
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Nb1 Nb5+ 0.00000 0.1438(5) 0.00000 1.0000 Uiso 0.0028(4) 4
Nb2 Nb5+ 0.2733(7) 0.00000 0.0289(15) 1.0000 Uiso 0.0028(4) 4
Li1 Li1+ 0.00000 0.383(3) 0.00000 1.0000 Uiso 0.0188(15) 4
Li2 Li1+ 0.25000 0.25000 0.00000 1.0000 Uiso 0.0188(15) 4
Li3 Li1+ 0.2502(24) 0.1354(21) 0.509(5) 1.0000 Uiso 0.0188(15) 8
Li4 Li1+ 0.00000 0.00000 0.50000 1.0000 Uiso 0.0188(15) 2
Li5 Li1+ 0.00000 0.2747(23) 0.50000 1.0000 Uiso 0.0188(15) 4
Li6 Li1+ 0.00000 0.50000 0.50000 1.0000 Uiso 0.0188(15) 2
O1 O2- 0.1179(9) 0.00000 0.2326(17) 1.0000 Uiso 0.00436(19) 4
O2 O2- 0.1149(8) 0.2434(5) 0.2426(13) 1.0000 Uiso 0.00436(19) 8
O3 O2- 0.1397(9) 0.50000 0.2373(16) 1.0000 Uiso 0.00436(19) 4
O4 O2- 0.1256(7) 0.1215(5) 0.7785(12) 1.0000 Uiso 0.00436(19) 8
O5 O2- 0.1303(7) 0.3809(4) 0.7587(12) 1.0000 Uiso 0.00436(19) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
Li+1 24 0.6968 0.7888 0.3414 0.1563 4.6237 1.9557 0.6316 10.0953 0.0167 -0.19
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
Nb+5 8 17.9163 13.3417 10.799 0.3379 1.1245 0.0288 9.2821 25.7228 -6.3934
0.7054 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O-2 32 3.7694 2.5334 1.9158 1.5509 15.0797 6.3043 40.3445 0.3129 0.2279 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            2
_chemical_formula_sum            'Li12 Nb4 O16'
_chemical_formula_weight         710.9

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 Li1 2.85(4) 1_555 1_555 yes
Nb1 Li2 2.8823(28) 1_555 1_555 yes
Nb1 Li2 2.8823(28) 1_555 2_555 yes
Nb1 O1 2.209(7) 1_555 1_555 yes
Nb1 O1 2.209(7) 1_555 2_555 yes
Nb1 O2 1.840(8) 1_555 1_555 yes
Nb1 O2 1.840(8) 1_555 2_555 yes
Nb1 O4 2.024(7) 1_555 1_554 yes
Nb1 O4 2.024(7) 1_555 2_556 yes
Nb2 Li1 2.778(21) 1_555 5_545 yes
Nb2 Li1 2.778(21) 1_555 7_555 yes
Nb2 Li6 2.753(8) 1_555 5_545 yes
Nb2 O1 2.204(9) 1_555 1_555 yes
Nb2 O3 1.886(10) 1_555 6_545 yes
Nb2 O4 2.183(8) 1_555 1_554 yes
Nb2 O4 2.183(8) 1_555 4_554 yes
Nb2 O5 1.864(8) 1_555 6_546 yes
Nb2 O5 1.864(8) 1_555 7_556 yes
Li1 Nb1 2.85(4) 1_555 1_555 yes
Li1 Nb2 2.778(21) 1_555 5_455 yes
Li1 Nb2 2.778(21) 1_555 6_555 yes
Li1 Li1 2.78(8) 1_555 3_565 yes
Li1 Li3 2.957(24) 1_555 7_556 yes
Li1 Li3 2.957(24) 1_555 8_454 yes
Li1 Li5 2.893(20) 1_555 1_554 yes
Li1 Li5 2.893(20) 1_555 1_555 yes
Li1 Li6 2.940(18) 1_555 1_554 yes
Li1 Li6 2.940(18) 1_555 1_555 yes
Li1 O2 2.179(31) 1_555 1_555 yes
Li1 O2 2.179(31) 1_555 2_555 yes
Li1 O3 2.082(27) 1_555 1_555 yes
Li1 O3 2.082(27) 1_555 2_555 yes
Li1 O5 2.128(7) 1_555 1_554 yes
Li1 O5 2.128(7) 1_555 2_556 yes
Li2 Nb1 2.8823(28) 1_555 1_555 yes
Li2 Nb1 2.8823(28) 1_555 7_555 yes
Li2 Li3 2.886(23) 1_555 1_554 yes
Li2 Li3 2.969(23) 1_555 1_555 yes
Li2 Li3 2.969(23) 1_555 7_555 yes
Li2 Li3 2.886(23) 1_555 7_556 yes
Li2 Li5 2.9919(27) 1_555 1_554 yes
Li2 Li5 2.9919(27) 1_555 7_556 yes
Li2 O2 2.177(7) 1_555 1_555 yes
Li2 O2 2.177(7) 1_555 7_555 yes
Li2 O4 2.077(6) 1_555 1_554 yes
Li2 O4 2.077(6) 1_555 7_556 yes
Li2 O5 2.115(5) 1_555 1_554 yes
Li2 O5 2.115(5) 1_555 7_556 yes
Li3 Li1 2.957(24) 1_555 7_556 yes
Li3 Li2 2.969(23) 1_555 1_555 yes
Li3 Li2 2.886(23) 1_555 1_556 yes
Li3 Li3 2.73(5) 1_555 7_556 yes
Li3 Li5 2.816(23) 1_555 7_556 yes
Li3 O1 2.279(23) 1_555 1_555 yes
Li3 O2 2.052(26) 1_555 1_555 yes
Li3 O2 2.114(24) 1_555 7_556 yes
Li3 O3 2.146(27) 1_555 6_546 yes
Li3 O4 2.205(26) 1_555 1_555 yes
Li3 O5 2.159(24) 1_555 7_556 yes
Li4 O1 2.135(8) 1_555 1_555 yes
Li4 O1 2.135(8) 1_555 2_556 yes
Li4 O4 2.143(6) 1_555 1_555 yes
Li4 O4 2.143(6) 1_555 2_556 yes
Li4 O4 2.143(6) 1_555 3_556 yes
Li4 O4 2.143(6) 1_555 4_555 yes
Li5 Li1 2.893(20) 1_555 1_555 yes
Li5 Li1 2.893(20) 1_555 1_556 yes
Li5 Li2 2.9919(27) 1_555 1_556 yes
Li5 Li2 2.9919(27) 1_555 2_555 yes
Li5 Li3 2.816(23) 1_555 7_556 yes
Li5 Li3 2.816(23) 1_555 8_455 yes
Li5 Li6 2.682(28) 1_555 1_555 yes
Li5 O2 2.100(8) 1_555 1_555 yes
Li5 O2 2.100(8) 1_555 2_556 yes
Li5 O4 2.415(22) 1_555 1_555 yes
Li5 O4 2.415(22) 1_555 2_556 yes
Li5 O5 1.997(18) 1_555 1_555 yes
Li5 O5 1.997(18) 1_555 2_556 yes
Li6 Nb2 2.753(8) 1_555 5_455 yes
Li6 Nb2 2.753(8) 1_555 6_556 yes
Li6 Li1 2.940(18) 1_555 1_555 yes
Li6 Li1 2.940(18) 1_555 1_556 yes
Li6 Li1 2.940(18) 1_555 3_565 yes
Li6 Li1 2.940(18) 1_555 3_566 yes
Li6 Li5 2.682(28) 1_555 1_555 yes
Li6 Li5 2.682(28) 1_555 3_566 yes
Li6 O3 2.298(7) 1_555 1_555 yes
Li6 O3 2.298(7) 1_555 2_556 yes
Li6 O5 2.098(5) 1_555 1_555 yes
Li6 O5 2.098(5) 1_555 2_556 yes
Li6 O5 2.098(5) 1_555 3_566 yes
Li6 O5 2.098(5) 1_555 4_565 yes
O1 Nb1 2.209(7) 1_555 1_555 yes
O1 Nb1 2.209(7) 1_555 3_555 yes
O1 Nb2 2.204(9) 1_555 1_555 yes
O1 Li3 2.279(23) 1_555 1_555 yes
O1 Li3 2.279(23) 1_555 4_555 yes
O1 Li4 2.135(8) 1_555 1_555 yes
O2 Nb1 1.840(8) 1_555 1_555 yes
O2 Li1 2.179(31) 1_555 1_555 yes
O2 Li2 2.177(7) 1_555 1_555 yes
O2 Li3 2.052(26) 1_555 1_555 yes
O2 Li3 2.114(24) 1_555 7_556 yes
O2 Li5 2.100(8) 1_555 1_555 yes
O3 Nb2 1.886(10) 1_555 6_555 yes
O3 Li1 2.082(27) 1_555 1_555 yes
O3 Li1 2.082(27) 1_555 3_565 yes
O3 Li3 2.146(27) 1_555 6_556 yes
O3 Li3 2.146(27) 1_555 7_556 yes
O3 Li6 2.298(7) 1_555 1_555 yes
O4 Nb1 2.024(7) 1_555 1_556 yes
O4 Nb2 2.183(8) 1_555 1_556 yes
O4 Li2 2.077(6) 1_555 1_556 yes
O4 Li3 2.205(26) 1_555 1_555 yes
O4 Li4 2.143(6) 1_555 1_555 yes
O4 Li5 2.415(22) 1_555 1_555 yes
O5 Nb2 1.864(8) 1_555 6_556 yes
O5 Li1 2.128(7) 1_555 1_556 yes
O5 Li2 2.115(5) 1_555 1_556 yes
O5 Li3 2.159(24) 1_555 7_556 yes
O5 Li5 1.997(18) 1_555 1_555 yes
O5 Li6 2.098(5) 1_555 1_555 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nb1 O2 99.8(5) 1_555 1_555 2_555 yes
O3 Nb2 O5 97.9(3) 6_545 1_555 6_546 yes
O3 Nb2 O5 97.9(3) 6_545 1_555 7_556 yes
O5 Nb2 O5 99.1(4) 6_546 1_555 7_556 yes
O3 Li1 O3 96.1(15) 1_555 1_555 2_555 yes
O4 Li2 O4 180 1_554 1_555 7_556 yes
O5 Li5 O5 101.5(13) 1_555 1_555 2_556 yes
Nb1 O2 Li3 101.1(7) 1_555 1_555 1_555 yes
Nb2 O3 Li1 88.71(30) 6_555 1_555 1_555 yes
Nb2 O3 Li1 88.71(30) 6_555 1_555 3_565 yes
Li1 O3 Li1 83.9(15) 1_555 1_555 3_565 yes
Nb2 O5 Li5 169.3(7) 6_556 1_555 1_555 yes
_pd_proc_ls_pref_orient_corr     
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_exptl_crystal_colour            white
_exptl_crystal_description       powder
