# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

data_BiVCuO195_SXRD
_chemical_formula_structural             Bi4V1.755Cu0.195O10.5825
_chemical_formula_sum                    'Bi4V1.755Cu0.195O10.5825'
_chemical_formula_weight                 339.5
_symmetry_cell_setting                   tetragonal
_symmetry_space_group_name_H-M           'I 4/m m m'
_symmetry_space_group_name_Hall          '-I 4;-2'
_symmetry_Int_Tables_number              139

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z
 3   -y,x,z
 4   y,-x,z
 5   -x,y,-z
 6   x,-y,-z
 7   y,x,-z
 8   -y,-x,-z
 9   -x,-y,-z
 10  x,y,-z
 11  y,-x,-z
 12  -y,x,-z
 13  x,-y,z
 14  -x,y,z
 15  -y,-x,z
 16  y,x,z
 17  x+1/2,y+1/2,z+1/2
 18  -x+1/2,-y+1/2,z+1/2
 19  -y+1/2,x+1/2,z+1/2
 20  y+1/2,-x+1/2,z+1/2
 21  -x+1/2,y+1/2,-z+1/2
 22  x+1/2,-y+1/2,-z+1/2
 23  y+1/2,x+1/2,-z+1/2
 24  -y+1/2,-x+1/2,-z+1/2
 25  -x+1/2,-y+1/2,-z+1/2
 26  x+1/2,y+1/2,-z+1/2
 27  y+1/2,-x+1/2,-z+1/2
 28  -y+1/2,x+1/2,-z+1/2
 29  x+1/2,-y+1/2,z+1/2
 30  -x+1/2,y+1/2,z+1/2
 31  -y+1/2,-x+1/2,z+1/2
 32  y+1/2,x+1/2,z+1/2

_cell_length_a                           3.92110(10)
_cell_length_b                           3.92110(10)
_cell_length_c                           15.4283(3)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             237.210(10)

_cell_formula_units_Z                    1
_cell_measurement_reflns_used            2086
_cell_measurement_theta_min              5.68
_cell_measurement_theta_max              76.63
_cell_measurement_temperature            150.00(10)

_exptl_crystal_density_diffrn            2.3764
_exptl_crystal_F_000                     463
_exptl_absorpt_coefficient_mu            45.771
_exptl_crystal_description              'Crystals grown from solid state reaction'
_exptl_crystal_colour                    colourless
_exptl_absorpt_correction_type           'multi-scan'
_exptl_absorpt_correction_T_min          0.324
_exptl_absorpt_correction_T_max          1

_diffrn_ambient_temperature              150
_diffrn_source                           'Rotating-anode X-ray tube'
_diffrn_radiation_type                   'Cu K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             1.54184
_diffrn_radiation_monochromator          'mirror'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'XtaLAB Synergy R, HyPix'
_diffrn_detector                         'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean         10.0000
_diffrn_measurement_method               'ω scans'

_diffrn_reflns_number                    2397
_diffrn_reflns_theta_min                 5.74
_diffrn_reflns_theta_max                 76.87
_diffrn_reflns_theta_full                76.87
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0406
_diffrn_reflns_av_unetI/netI             0.011
_diffrn_reflns_limit_h_min               -4
_diffrn_reflns_limit_h_max               4
_diffrn_reflns_limit_k_min               -4
_diffrn_reflns_limit_k_max               4
_diffrn_reflns_limit_l_min               -19
_diffrn_reflns_limit_l_max               19

_reflns_number_total                     101
_reflns_number_gt                        101
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0361
_refine_ls_wR_factor_gt                  0.0548
_refine_ls_R_factor_all                  0.0361
_refine_ls_wR_factor_ref                 0.0548
_refine_ls_goodness_of_fit_ref           4.79
_refine_ls_goodness_of_fit_gt            4.79
_refine_ls_number_reflns                 101
_refine_ls_number_parameters             17
_refine_ls_number_restraints             0
_refine_ls_number_constraints            9
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_shift/su_max                  0.0490
_refine_ls_shift/su_mean                 0.0156
_refine_diff_density_max                 1.65
_refine_diff_density_min                 -3.43
_refine_ls_extinction_method             'none'

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Bi1 Bi 0.5 0.5 0.16918(7) Uani 0.0218(5) 4 1 d . . .
  V1 V 0 0 0 Uani 0.033(2) 2 0.8775 d . . .
  Cu Cu 0 0 0 Uani 0.033(2) 2 0.0975 d . . .
  O1 O 0.5 1 0.25 Uani 0.019(5) 4 1 d . . .
  O2 O 1 0.5 0.030(6) Uani 0.07(3) 8 0.34(5) d . . .
  O3 O 0.5 0.5 0.39(2) Uani 0.07(3) 4 0.2(3) d . . .
  O4 O 0.68(5) 0.5 0.596(9) Uani 0.07(3) 16 0.19(7) d . . .




