# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1962724'
loop_
_audit_author_name
_audit_author_address
'Maxim Molokeev'
;Kirensky Institute of Physics Federal Research Center KSC SB RAS
Russia
;
_audit_update_record             
;
2019-10-31 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;

_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  
;
D8 ADVANCE Bruker
;
_pd_spec_mount_mode              reflection
_pd_meas_scan_method             step
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.5406 1.0000
1.5443 0.5000
_diffrn_radiation_type           
;
 Cu K\a~1~~2~
;
_diffrn_radiation_monochromator  none

_chemical_name_mineral           
;
;

_symmetry_space_group_name_H-M   R-3m

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_hall  
;
-R 3 2"
;

_cell_length_a                   4.00685(25)
_cell_length_b                   4.00685(25)
_cell_length_c                   28.5340(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     396.735(54)
_chemical_formula_moiety         
;
1.004(O), 0.495(Bi), 0.317(Ba)
;
_chemical_formula_sum            
;
Ba0.32 Bi0.49 O
;

_chemical_formula_weight         162.98
_cell_formula_units_Z            5
_exptl_crystal_density_diffrn    3.410576

_exptl_absorpt_coefficient_mu    82.914

_cell_measurement_temperature    300
_diffrn_ambient_temperature      300


_pd_char_colour                  
;
colourless
;

_cell_measurement_reflns_used    104
_cell_measurement_theta_min      3.99789805
_cell_measurement_theta_max      70.0015341
_pd_proc_number_of_points        8250.4545
_pd_meas_2theta_range_min        7.9957961
_pd_meas_2theta_range_max        140.003068
_pd_meas_2theta_range_inc        0.016

_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_pref_orient_corr     
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;

_refine_ls_shift/su_max          0.01000
_refine_ls_R_I_factor            3.39
_pd_proc_ls_prof_wR_factor       8.072
_pd_proc_ls_prof_R_factor        5.987
_pd_proc_ls_prof_wR_expected     2.216
_refine_ls_goodness_of_fit_all   3.642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+1/3, -x+y-1/3, -z-1/3'
'-x+1/3, -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+y, -x, z'
'-x+y, y, z'
'-x+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+y-1/3, y+1/3, z+1/3'
'-y, -x, z'
'-y, x-y, z'
'-y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-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, -x+y, -z'
'y, x, -z'
'y+1/3, -x+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+1/3, -z+1/3'
'x-y, -y, -z'
'x-y, x, -z'
'x-y+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'
'x-y-1/3, x+1/3, -z+1/3'
'x, x-y, z'
'x+1/3, 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, x-y+1/3, z+1/3'
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_B_iso_or_equiv
Ba1 Ba 0 0 0 0.5288(21) 0.73(17)
Bi1 Bi 0 0 0.222265(33) 0.41209(77) 0.25(16)
O1 O 0 0 0.28735(34) 0.5686(48) 2.00(50)
O2 O 0 0 0.10909(98) 0.2679(43) 2.00(68)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O1 2.6595(48) 6_555
Bi1 O1 1.8571(97) .
Bi1 O2 2.31404(68) 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_3
O1 Ba1 O1 97.75(16) 6_555 6_545
