# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_Ba4SbMn3O12
_database_code_depnum_ccdc_archive 'CCDC 2212931'
loop_
_audit_author_name
_audit_author_address
'Congling Yin'
;Guilin University of Technology
China
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_chemical_formula_sum            Ba4SbMn3O12
_chemical_name_mineral           'ordered hexagonal perovskite'
_chemical_formula_weight         1027.87

_cell_length_a                   5.72733(3)
_cell_length_b                   5.72733(3)
_cell_length_c                   28.1770(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     800.441(11)
_cell_formula_units_Z            3
_symmetry_space_group_name_H-M   'R -3 m'
_symmetry_Int_Tables_number      166
_symmetry_cell_setting           Hexagonal
_exptl_crystal_description       dark
_cell_measurement_temperature    298
_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     1.5418

_diffrn_measured_fraction_theta_full 1.000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_diffrn_measurement_device_type  'PANalytical XPERT-PRO'
_cell_measurement_reflns_used    488
_diffrn_reflns_number            3904
_diffrn_reflns_av_R_equivalents  0.1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z '
'-y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z '
'x-y, -y, -z '
'x-y, x, -z '
'-x, -x+y, -z '
'x, x-y, z '
'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+1/3 '
'-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 '
'y-1/3, x+1/3, -z+1/3 '
'x-y-1/3, -y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z+1/3 '
'x-1/3, x-y+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 '
'-x+y+1/3, y-1/3, z-1/3 '
'-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 '
'y+1/3, x-1/3, -z-1/3 '
'x-y+1/3, -y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z-1/3 '
'x+1/3, x-y-1/3, z-1/3 '
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba +2
Sb +5
Mn +4
Mn +3
O -2

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ba1 Ba 6 0 0 0.12876(4) 1 0.73(12)
Ba2 Ba 6 0 0 0.28604(5) 1 1.36(14)
Sb1 Sb 3 0 0 0 0.823(6) 1.85(4)
Mn1 Mn 3 0 0 0 0.177(6) 1.85(4)
Mn2 Mn 3 0 0 0.5 1 1.17(14)
Mn3 Mn 6 0 0 0.41104(8) 0.911(3) 0.72(5)
Sb3 Sb 6 0 0 0.41104(8) 0.089(3) 0.72(5)
O1 O 18 0.48362(14) 0.51638(14) 0.12360(5) 1 1.34(13)
O2 O 18 0.4994(2) 0.5006(2) 0.29278(7) 1 1.74(12)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O2 0.017894 0.017894 0.017894 0 0 0

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
Ba1 O1 2.87195(10) 1_555 6_555

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
O1 Ba1 O1 66.40(6) 3_565 1_555 6_555
