# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_001
_database_code_depnum_ccdc_archive 'CCDC 2363482'
loop_
_audit_author_name
_audit_author_address
'Matthew S. Chambers'
;Oak Ridge National Laboratory
United States of America
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_chemical_name_mineral           'Li Ti2 (PO4)3'
_cell_length_a                   8.52452(15)
_cell_length_b                   8.52452(15)
_cell_length_c                   20.8687(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1313.31(5)
_space_group_name_H-M_alt        'R -3 c H'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z+1/2 '
'-y, -x, z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z+1/2 '
'x-y, -y, -z+1/2 '
'x-y, x, -z '
'-x, -x+y, -z+1/2 '
'x, x-y, z+1/2 '
'x-1/3, y+1/3, z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z-1/6 '
'-y-1/3, -x+1/3, z-1/6 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'y-1/3, x+1/3, -z-1/6 '
'x-y-1/3, -y+1/3, -z-1/6 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z-1/6 '
'x-1/3, x-y+1/3, z-1/6 '
'x+1/3, y-1/3, z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z+1/6 '
'-y+1/3, -x-1/3, z+1/6 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'y+1/3, x-1/3, -z+1/6 '
'x-y+1/3, -y-1/3, -z+1/6 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z+1/6 '
'x+1/3, x-y-1/3, z+1/6 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ti1 Ti+4 12 0 0 0.14203(8) 1 0.31(2)
P1 P+5 18 0.29106(9) 0 0.25 1 0.249(13)
O1 O-2 36 0.18517(9) 0.99644(9) 0.19001(2) 1 0.698(13)
O2 O-2 36 0.18873(8) 0.16476(7) 0.08096(2) 1 0.509(13)
Li1 Li+1 6 0 0 0 1 5.6(2)
_exptl_crystal_colour            Colorless
_diffrn_ambient_temperature      298
_chemical_formula_sum            'Li Ti2 P3 O12'
####################################################################### 
# 
# 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_002
_database_code_depnum_ccdc_archive 'CCDC 2363483'
loop_
_audit_author_name
_audit_author_address
'Matthew S. Chambers'
;Oak Ridge National Laboratory
United States of America
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_chemical_name_mineral           'Li1.3 Al0.3 Ti1.7 (PO4)3'
_cell_length_a                   8.5270(2)
_cell_length_b                   8.5270(2)
_cell_length_c                   20.8576(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1313.38(8)
_space_group_name_H-M_alt        'R -3 c H'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z+1/2 '
'-y, -x, z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z+1/2 '
'x-y, -y, -z+1/2 '
'x-y, x, -z '
'-x, -x+y, -z+1/2 '
'x, x-y, z+1/2 '
'x-1/3, y+1/3, z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z-1/6 '
'-y-1/3, -x+1/3, z-1/6 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'y-1/3, x+1/3, -z-1/6 '
'x-y-1/3, -y+1/3, -z-1/6 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z-1/6 '
'x-1/3, x-y+1/3, z-1/6 '
'x+1/3, y-1/3, z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z+1/6 '
'-y+1/3, -x-1/3, z+1/6 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'y+1/3, x-1/3, -z+1/6 '
'x-y+1/3, -y-1/3, -z+1/6 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z+1/6 '
'x+1/3, x-y-1/3, z+1/6 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al1 Al+3 12 0 0 0.14202(14) 0.15 0.19(3)
Ti1 Ti+4 12 0 0 0.14202(14) 0.85 0.19(3)
P1 P+5 18 0.29048(13) 0 0.25 1 0.313(19)
O1 O-2 36 0.18462(12) 0.99524(12) 0.18975(3) 1 0.863(19)
O2 O-2 36 0.18897(11) 0.16453(9) 0.08131(3) 1 0.600(18)
Li1 Li+1 6 0 0 0 0.85(3) 4.5(4)
Li2 Li+1 36 0.063(7) 0.323(10) 0.067(2) 0.077(7) 4.5(4)
_exptl_crystal_colour            Colorless
_diffrn_ambient_temperature      298
_chemical_formula_sum            'Li1.32(5) Al0.3 Ti1.7 P3 O12'
####################################################################### 
# 
# 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_004
_database_code_depnum_ccdc_archive 'CCDC 2363485'
loop_
_audit_author_name
_audit_author_address
'Matthew S. Chambers'
;Oak Ridge National Laboratory
United States of America
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_chemical_name_mineral           'Li3 Al0.3 Ti1.7 (PO4)3'
_cell_length_a                   8.3570(5)
_cell_length_b                   8.3570(5)
_cell_length_c                   22.7300(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1374.79(18)
_space_group_name_H-M_alt        'R -3 H'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'x-y, x, -z '
'-x, -y, -z '
'x-1/3, y+1/3, z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'x+1/3, y-1/3, z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Li1 Li+1 18 1.0215(7) 0.3823(7) 0.7127(2) 0.807(12) 0.31124
Li2 Li+1 18 0.023(3) 0.351(3) 0.1199(12) 0.179(11) 0.31124
Ti1 Ti+3 6 0 0 0.1417(3) 0.870(5) 0.17(6)
Al1 Al+3 6 0 0 0.1417(3) 0.130(5) 0.17(6)
Ti2 Ti+3 6 0 0 0.3468(3) 0.856(6) 0.17(6)
Al2 Al+3 6 0 0 0.3468(3) 0.144(6) 0.17(6)
P1 P+5 18 0.29117(19) -0.0007(2) 0.25170(8) 1 0.004(15)
O1 O-2 18 0.16523(19) 0.2146(2) 0.09008(6) 1 0.35(3)
O2 O-2 18 0.1368(2) 0.2311(2) 0.39921(6) 1 0.54(3)
O3 O-2 18 0.1924(2) 0.9941(2) 0.19335(8) 1 1.20(4)
O4 O-2 18 0.90925(17) 0.1447(2) 0.30040(6) 1 0.69(3)
_exptl_crystal_colour            Mauve
_diffrn_ambient_temperature      298
_chemical_formula_sum            'Li2.96(5) Al0.273(7) Ti1.727(7) P3 O12'
####################################################################### 
# 
# 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_003
_database_code_depnum_ccdc_archive 'CCDC 2363484'
loop_
_audit_author_name
_audit_author_address
'Matthew S. Chambers'
;Oak Ridge National Laboratory
United States of America
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_chemical_name_mineral           'Li3 Ti2 (PO4)3'
_cell_length_a                   8.4013(3)
_cell_length_b                   8.4013(3)
_cell_length_c                   22.9122(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1400.53(12)
_space_group_name_H-M_alt        'R -3 H'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'x-y, x, -z '
'-x, -y, -z '
'x-1/3, y+1/3, z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'x+1/3, y-1/3, z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Li1 Li+1 18 0.3597(6) -0.0198(6) 0.71091(19) 0.809(11) 0.37(8)
Li2 Li+1 18 0.277(3) 0.030(3) 0.4533(9) 0.195(10) 0.37(8)
Ti1 Ti+2 6 0 0 0.14365(18) 1 0.55(6)
Ti2 Ti+2 6 0 0 0.34734(18) 1 0.12(5)
P1 P+5 18 0.29082(16) -0.00124(19) 0.25119(7) 1 0.006(13)
O1 O-2 18 0.16633(17) 0.21668(18) 0.09011(5) 1 0.34(2)
O2 O-2 18 0.13716(17) 0.2306(2) 0.39855(6) 1 0.63(3)
O3 O-2 18 0.19566(19) 0.99329(17) 0.19356(6) 1 1.18(3)
O4 O-2 18 0.91010(16) 0.14580(17) 0.29960(5) 1 0.81(3)
_exptl_crystal_colour            Mauve
_diffrn_ambient_temperature      298
_chemical_formula_sum            'Li3.01(4) Ti2 P3 O12'
