# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
# 
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data_potassiumNiobateAntimonateL
_audit_block_doi                 10.25505/fiz.icsd.cc227vz5
_database_code_depnum_ccdc_archive 'CCDC 1914187'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.isci.2019.06.012 2019
loop_
_audit_author_name
_audit_author_address
'Lihong Li'
;ICCAS
China
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;

_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.498
_cell_length_b                   12.509
_cell_length_c                   3.9630
_cell_volume                     1858.904
_cgraph_comments                 
'the Structural of Potassium Niobate antimonate     Solid by X-ray Powder Diffraction'
_cgraph_title                    '2-potassium 7.52-Niobate 0.48-antimonate - L'
_chemical_formula_sum            'K2 Nb7.52 Sb0.48 O21'
_symmetry_space_group_name_H-M   'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x, -y, z'
'x, y, -z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
K1 K1+ 0.16576 0.0017 0.5 0 Uani 0.06695
K2 K1+ 0.4542 0.3624 0.5 0 Uani 0.14791
K3 K1+ 0.05685 0.1693 0.5 0 Uani 0.89388
K4 K1+ 0.2212 0.32513 0.5 0 Uani 0.89126
Nb1 Nb5+ 0.9298 0.5726 0 0 Uani 0.9179
Sb1 Sb5+ 0.9298 0.5726 0 0 Uani 0.06
Nb2 Nb5+ 0.8909 0.3291 0 0 Uani 0.7887
Sb2 Sb5+ 0.8909 0.3291 0 0 Uani 0
Nb3 Nb5+ 0.9769 0.2971 0 0 Uani 0.9259
Sb3 Sb5+ 0.9769 0.2971 0 0 Uani 0.0614
Nb4 Nb5+ 0.9027 0.0699 0 0 Uani 0.94
Sb4 Sb5+ 0.9027 0.0699 0 0 Uani 0.0599
Nb5 Nb5+ 0 0 0 0 Uani 0.294
Sb5 Sb5+ 0 0 0 0 Uani 0.0601
Nb6 Nb5+ 0.8571 0.7925 0 0 Uani 0.9047
Sb6 Sb5+ 0.8571 0.7925 0 0 Uani 0.05856
Nb7 Nb5+ 0.2349 0.0719 0 0 Uani 0.9236
Sb7 Sb5+ 0.2349 0.0719 0 0 Uani 0.06
Nb8 Nb5+ 0.1695 0.4948 0 0 Uani 0.9129
Sb8 Sb5+ 0.1695 0.4948 0 0 Uani 0.06
Nb9 Nb5+ 0.1922 0.7887 0 0 Uani 0.9123
Sb9 Sb5+ 0.1922 0.7887 0 0 Uani 0.06
O1 O2- 0.0999 0.3001 0 0 Uani 1
O2 O2- 0.9817 0.6092 0 0 Uani 0.9682
O3 O2- 0.0487 0.5734 0 0 Uani 0.6527
O4 O2- 0.8768 0.4941 0 0 Uani 1
O5 O2- 0.0697 0.7810 0 0 Uani 0.938
O6 O2- 0.8732 0.9196 0 0 Uani 0.6117
O7 O2- 0 0.16 0 0 Uani 1
O8 O2- 0.9553 0.9888 0 0 Uani 0.7768
O9 O2- 0.1918 0.1355 0 0 Uani 0.8432
O10 O2- 0.2082 0.9297 0 0 Uani 0.9113
O11 O2- 0.1392 0.8490 0 0 Uani 1
O12 O2- 0.1679 0.6400 0 0 Uani 0.8928
O13 O2- 0.1740 0.3493 0 0 Uani 0.83306
O14 O2- 0.2156 0.4990 0 0 Uani 0.7896
O15 O2- 0.2667 0.1989 0 0 Uani 0.8841
O16 O2- 0.8552 0.7806 0.5 0 Uani 0.8659
O17 O2- 0.9269 0.5709 0.5 0 Uani 1
O18 O2- 0.8913 0.3242 0.5 0 Uani 1
O19 O2- 0.9808 0.3158 0.5 0 Uani 0.6484
O20 O2- 0.8972 0.0574 0.5 0 Uani 0.9083
O21 O2- 0 0 0.5 0 Uani 0.8645
O22 O2- 0.2382 0.0670 0.5 0 Uani 0.8375
O23 O2- 0.1702 0.4872 0.5 0 Uani 0.7737
O24 O2- 0.1903 0.78070 0.5 0 Uani 1


#_eof

#### End of Crystallographic Information File ####
_chemical_name_systematic        'Potassium Niobate Antimonate'
_diffrn_ambient_temperature      300
