# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_YTAON2-4_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2180451'
loop_
_audit_author_name
_audit_author_address
'Hai Zou'
;Dalian institute of chemical physics
China
;
_audit_update_record             
;
2022-06-20 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_pd_block_id                     2022-06-20T18:38|YTAON2-4_phase1|zou||

#==============================================================================
# 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_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/GSAS/MyWork/YTaON2/PDF Card - 04-024-0544-SmTaON2.cif'
_cell_length_a                   5.6676(8)
_cell_length_b                   7.8724(6)
_cell_length_c                   5.5359(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     246.996(26)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ta Ta1 0.5 0.0 0.0 1.0 Uiso 0.00481 4
Y Y2 0.0376 0.25 0.9912 1.0 Uiso 0.00261 4
N N3 0.466 0.25 0.117 0.667 Uiso 0.0089 4
O O4 0.466 0.25 0.117 0.333 Uiso 0.0089 4
N N5 0.295 0.047 0.736 0.667 Uiso 0.0089 8
O O6 0.295 0.047 0.736 0.333 Uiso 0.0089 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
Ta 4.0
Y 4.0
N 8.004
O 3.996

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'N2.00 O1.00 Ta Y'
_chemical_formula_weight         313.87
_cell_formula_units_Z            4

# 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
Ta1 Y2 3.27777(31) . 1_554 N
Ta1 Y2 3.6276(4) . 1_654 N
Ta1 Y2 3.44272(18) . 2_543 N
Ta1 Y2 3.36347(17) . 2_544 N
Ta1 Y2 3.6276(4) . -1_556 N
Ta1 Y2 3.27777(31) . -1_656 N
Ta1 Y2 3.36347(17) . -2_555 N
Ta1 Y2 3.44272(18) . -2_556 N
Ta1 N3 2.08088(15) . 1_555 N
Ta1 N3 2.08088(15) . -1_655 N
Ta1 O4 2.08088(15) . 1_555 N
Ta1 O4 2.08088(15) . -1_655 N
Ta1 N5 1.90333(12) . 1_554 N
Ta1 N5 2.15386(19) . 4_554 N
Ta1 N5 1.90333(12) . -1_656 N
Ta1 N5 2.15386(19) . -4_555 N
Ta1 O6 1.90333(12) . 1_554 N
Ta1 O6 2.15386(19) . 4_554 N
Ta1 O6 1.90333(12) . -1_656 N
Ta1 O6 2.15386(19) . -4_555 N
Y2 Ta1 3.6276(4) . 1_456 N
Y2 Ta1 3.27777(31) . 1_556 N
Y2 Ta1 3.36347(17) . 2_555 N
Y2 Ta1 3.44272(18) . 2_556 N
Y2 Ta1 3.6276(4) . 3_456 N
Y2 Ta1 3.27777(31) . 3_556 N
Y2 Ta1 3.36347(17) . 4_555 N
Y2 Ta1 3.44272(18) . 4_556 N
Y2 Y2 3.96041(31) . -1_557 N
Y2 Y2 3.96041(31) . -1_567 N
Y2 Y2 3.89383(31) . -2_456 N
Y2 Y2 3.89383(31) . -2_556 N
Y2 N3 2.52588(33) . 1_556 N
Y2 N3 2.20658(14) . -2_456 N
Y2 O4 2.52588(33) . 1_556 N
Y2 O4 2.20658(14) . -2_456 N
Y2 N5 2.58418(15) . 1_555 N
Y2 N5 2.86415(16) . 2_555 N
Y2 N5 2.58418(15) . 3_555 N
Y2 N5 2.86415(16) . 4_555 N
Y2 N5 2.45486(14) . -2_456 N
Y2 N5 2.45486(14) . -4_456 N
Y2 O6 2.58418(15) . 1_555 N
Y2 O6 2.86415(16) . 2_555 N
Y2 O6 2.58418(15) . 3_555 N
Y2 O6 2.86415(16) . 4_555 N
Y2 O6 2.45486(14) . -2_456 N
Y2 O6 2.45486(14) . -4_456 N
N3 Ta1 2.08088(15) . 1_555 N
N3 Ta1 2.08088(15) . 3_555 N
N3 Y2 2.52588(33) . 1_554 N
N3 Y2 2.20658(14) . -2_556 N
O4 Ta1 2.08088(15) . 1_555 N
O4 Ta1 2.08088(15) . 3_555 N
O4 Y2 2.52588(33) . 1_554 N
O4 Y2 2.20658(14) . -2_556 N
N5 Ta1 1.90333(12) . 1_556 N
N5 Ta1 2.15386(19) . 4_555 N
N5 Y2 2.58418(15) . 1_555 N
N5 Y2 2.86415(16) . 2_544 N
N5 Y2 2.45486(14) . -2_556 N
O6 Ta1 1.90333(12) . 1_556 N
O6 Ta1 2.15386(19) . 4_555 N
O6 Y2 2.58418(15) . 1_555 N
O6 Y2 2.86415(16) . 2_544 N
O6 Y2 2.45486(14) . -2_556 N

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
N3 Ta1 N3 180.0 1_555 . -1_655 N
N3 Ta1 O4 0.0 1_555 . 1_555 N
N3 Ta1 O4 180.0 1_555 . -1_655 N
N3 Ta1 N5 89.9204(26) 1_555 . 1_554 N
N3 Ta1 N5 84.3640(24) 1_555 . 4_554 N
N3 Ta1 N5 90.0796(26) 1_555 . -1_656 N
N3 Ta1 N5 95.6360(24) 1_555 . -4_656 N
N3 Ta1 O6 89.9204(26) 1_555 . 1_554 N
N3 Ta1 O6 84.3640(24) 1_555 . 4_554 N
N3 Ta1 O6 90.0796(26) 1_555 . -1_656 N
N3 Ta1 O6 95.6360(24) 1_555 . -4_656 N
N3 Ta1 O4 180.0 -1_655 . 1_555 N
N3 Ta1 O4 0.0 -1_655 . -1_655 N
N3 Ta1 N5 90.0796(26) -1_655 . 1_554 N
N3 Ta1 N5 95.6360(24) -1_655 . 4_554 N
N3 Ta1 N5 89.9204(26) -1_655 . -1_656 N
N3 Ta1 N5 84.3640(24) -1_655 . -4_656 N
N3 Ta1 O6 90.0796(26) -1_655 . 1_554 N
N3 Ta1 O6 95.6360(24) -1_655 . 4_554 N
N3 Ta1 O6 89.9204(26) -1_655 . -1_656 N
N3 Ta1 O6 84.3640(24) -1_655 . -4_656 N
O4 Ta1 O4 180.0 1_555 . -1_655 N
O4 Ta1 N5 89.9204(26) 1_555 . 1_554 N
O4 Ta1 N5 84.3640(24) 1_555 . 4_554 N
O4 Ta1 N5 90.0796(26) 1_555 . -1_656 N
O4 Ta1 N5 95.6360(24) 1_555 . -4_656 N
O4 Ta1 O6 89.9204(26) 1_555 . 1_554 N
O4 Ta1 O6 84.3640(24) 1_555 . 4_554 N
O4 Ta1 O6 90.0796(26) 1_555 . -1_656 N
O4 Ta1 O6 95.6360(24) 1_555 . -4_656 N
O4 Ta1 N5 90.0796(26) -1_655 . 1_554 N
O4 Ta1 N5 95.6360(24) -1_655 . 4_554 N
O4 Ta1 N5 89.9204(26) -1_655 . -1_656 N
O4 Ta1 N5 84.3640(24) -1_655 . -4_656 N
O4 Ta1 O6 90.0796(26) -1_655 . 1_554 N
O4 Ta1 O6 95.6360(24) -1_655 . 4_554 N
O4 Ta1 O6 89.9204(26) -1_655 . -1_656 N
O4 Ta1 O6 84.3640(24) -1_655 . -4_656 N
N5 Ta1 N5 91.450(9) 1_554 . 4_554 N
N5 Ta1 N5 180.0 1_554 . -1_656 N
N5 Ta1 N5 88.550(9) 1_554 . -4_656 N
N5 Ta1 O6 0.0 1_554 . 1_554 N
N5 Ta1 O6 91.450(9) 1_554 . 4_554 N
N5 Ta1 O6 180.0 1_554 . -1_656 N
N5 Ta1 O6 88.550(9) 1_554 . -4_656 N
N5 Ta1 N5 88.550(9) 4_554 . -1_656 N
N5 Ta1 N5 180.0 4_554 . -4_656 N
N5 Ta1 O6 91.450(9) 4_554 . 1_554 N
N5 Ta1 O6 0.0 4_554 . 4_554 N
N5 Ta1 O6 88.550(9) 4_554 . -1_656 N
N5 Ta1 O6 180.0 4_554 . -4_656 N
N5 Ta1 N5 91.450(9) -1_656 . -4_656 N
N5 Ta1 O6 180.0 -1_656 . 1_554 N
N5 Ta1 O6 88.550(9) -1_656 . 4_554 N
N5 Ta1 O6 0.0 -1_656 . -1_656 N
N5 Ta1 O6 91.450(9) -1_656 . -4_656 N
N5 Ta1 O6 88.550(9) -4_656 . 1_554 N
N5 Ta1 O6 180.0 -4_656 . 4_554 N
N5 Ta1 O6 91.450(9) -4_656 . -1_656 N
N5 Ta1 O6 0.0 -4_656 . -4_656 N
O6 Ta1 O6 91.450(9) 1_554 . 4_554 N
O6 Ta1 O6 180.0 1_554 . -1_656 N
O6 Ta1 O6 88.550(9) 1_554 . -4_656 N
O6 Ta1 O6 88.550(9) 4_554 . -1_656 N
O6 Ta1 O6 180.0 4_554 . -4_656 N
O6 Ta1 O6 91.450(9) -1_656 . -4_656 N
N3 Y2 N3 84.593(4) 1_556 . -2_466 N
N3 Y2 O4 0.0 1_556 . 1_556 N
N3 Y2 O4 84.593(4) 1_556 . -2_567 N
N3 Y2 N5 66.926(6) 1_556 . 1_555 N
N3 Y2 N5 66.926(6) 1_556 . 3_555 N
N3 Y2 N5 132.8159(32) 1_556 . -2_567 N
N3 Y2 N5 132.8159(32) 1_556 . -4_557 N
N3 Y2 O6 66.926(6) 1_556 . 1_555 N
N3 Y2 O6 66.926(6) 1_556 . 3_555 N
N3 Y2 O6 132.8159(32) 1_556 . -2_567 N
N3 Y2 O6 132.8159(32) 1_556 . -4_557 N
N3 Y2 O4 84.593(4) -2_567 . 1_556 N
N3 Y2 O4 0.0 -2_567 . -2_567 N
N3 Y2 N5 129.8803(20) -2_567 . 1_555 N
N3 Y2 N5 129.8803(20) -2_567 . 3_555 N
N3 Y2 N5 113.616(4) -2_567 . -2_567 N
N3 Y2 N5 113.616(4) -2_567 . -4_557 N
N3 Y2 O6 129.8803(20) -2_567 . 1_555 N
N3 Y2 O6 129.8803(20) -2_567 . 3_555 N
N3 Y2 O6 113.616(4) -2_567 . -2_567 N
N3 Y2 O6 113.616(4) -2_567 . -4_557 N
O4 Y2 O4 84.593(4) 1_556 . -2_567 N
O4 Y2 N5 66.926(6) 1_556 . 1_555 N
O4 Y2 N5 66.926(6) 1_556 . 3_555 N
O4 Y2 N5 132.8159(32) 1_556 . -2_567 N
O4 Y2 N5 132.8159(32) 1_556 . -4_557 N
O4 Y2 O6 66.926(6) 1_556 . 1_555 N
O4 Y2 O6 66.926(6) 1_556 . 3_555 N
O4 Y2 O6 132.8159(32) 1_556 . -2_567 N
O4 Y2 O6 132.8159(32) 1_556 . -4_557 N
O4 Y2 N5 129.8803(20) -2_567 . 1_555 N
O4 Y2 N5 129.8803(20) -2_567 . 3_555 N
O4 Y2 N5 113.616(4) -2_567 . -2_567 N
O4 Y2 N5 113.616(4) -2_567 . -4_557 N
O4 Y2 O6 129.8803(20) -2_567 . 1_555 N
O4 Y2 O6 129.8803(20) -2_567 . 3_555 N
O4 Y2 O6 113.616(4) -2_567 . -2_567 N
O4 Y2 O6 113.616(4) -2_567 . -4_557 N
N5 Y2 N5 76.401(6) 1_555 . 3_555 N
N5 Y2 N5 116.019(5) 1_555 . -2_567 N
N5 Y2 N5 68.500(8) 1_555 . -4_557 N
N5 Y2 O6 0.0 1_555 . 1_555 N
N5 Y2 O6 76.401(6) 1_555 . 3_555 N
N5 Y2 O6 116.019(5) 1_555 . -2_567 N
N5 Y2 O6 68.500(8) 1_555 . -4_557 N
N5 Y2 N5 68.500(8) 3_555 . -2_567 N
N5 Y2 N5 116.019(5) 3_555 . -4_557 N
N5 Y2 O6 76.401(6) 3_555 . 1_555 N
N5 Y2 O6 0.0 3_555 . 3_555 N
N5 Y2 O6 68.500(8) 3_555 . -2_567 N
N5 Y2 O6 116.019(5) 3_555 . -4_557 N
N5 Y2 N5 81.233(7) -2_567 . -4_557 N
N5 Y2 O6 116.019(5) -2_567 . 1_555 N
N5 Y2 O6 68.500(8) -2_567 . 3_555 N
N5 Y2 O6 0.0 -2_567 . -2_567 N
N5 Y2 O6 81.233(7) -2_567 . -4_557 N
N5 Y2 O6 68.500(8) -4_557 . 1_555 N
N5 Y2 O6 116.019(5) -4_557 . 3_555 N
N5 Y2 O6 81.233(7) -4_557 . -2_567 N
N5 Y2 O6 0.0 -4_557 . -4_557 N
O6 Y2 O6 76.401(6) 1_555 . 3_555 N
O6 Y2 O6 116.019(5) 1_555 . -2_567 N
O6 Y2 O6 68.500(8) 1_555 . -4_557 N
O6 Y2 O6 68.500(8) 3_555 . -2_567 N
O6 Y2 O6 116.019(5) 3_555 . -4_557 N
O6 Y2 O6 81.233(7) -2_567 . -4_557 N
Ta1 N3 Ta1 142.100(4) 1_555 . 3_555 N
Ta1 N3 Y2 90.1832(15) 1_555 . 1_554 N
Ta1 N3 Y2 106.7934(18) 1_555 . -2_657 N
Ta1 N3 Y2 90.1832(15) 3_555 . 1_554 N
Ta1 N3 Y2 106.7934(18) 3_555 . -2_657 N
Y2 N3 Y2 116.6015(7) 1_554 . -2_657 N
Ta1 O4 Ta1 142.100(4) 1_555 . 3_555 N
Ta1 O4 Y2 90.1832(15) 1_555 . 1_554 N
Ta1 O4 Y2 106.7934(18) 1_555 . -2_657 N
Ta1 O4 Y2 90.1832(15) 3_555 . 1_554 N
Ta1 O4 Y2 106.7934(18) 3_555 . -2_657 N
Y2 O4 Y2 116.6015(7) 1_554 . -2_657 N
Ta1 N5 Ta1 154.9856(19) 1_556 . 4_555 N
Ta1 N5 Y2 92.582(6) 1_556 . 1_555 N
Ta1 N5 Y2 100.257(7) 1_556 . -2_657 N
Ta1 N5 Y2 89.979(7) 4_555 . 1_555 N
Ta1 N5 Y2 103.641(6) 4_555 . -2_657 N
Y2 N5 Y2 101.169(6) 1_555 . -2_657 N
Ta1 O6 Ta1 154.9856(19) 1_556 . 4_555 N
Ta1 O6 Y2 92.582(6) 1_556 . 1_555 N
Ta1 O6 Y2 100.257(7) 1_556 . -2_657 N
Ta1 O6 Y2 89.979(7) 4_555 . 1_555 N
Ta1 O6 Y2 103.641(6) 4_555 . -2_657 N
Y2 O6 Y2 101.169(6) 1_555 . -2_657 N
