# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

 
######################################################################
data_Ba7Nb4MoO20_Gonz
_gsas_GSASII_version  5718

# phase info for Ba7Nb4MoO20_Gonz follows
_pd_phase_name  Ba7Nb4MoO20_Gonz
_cell_measurement_temperature  ?
_cell_length_a  5.8930(3)
_cell_length_b  5.8930
_cell_length_c  16.6165(7)
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  120
_cell_volume  499.734(31)
_exptl_crystal_density_diffrn  5.7809
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  "P -3 m 1"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  -y,x-y,z
     3  y-x,-x,z
     4  y-x,y,z
     5  -y,-x,z
     6  x,x-y,z
     7  -x,-y,-z
     8  y,y-x,-z
     9  x-y,x,-z
    10  x-y,-y,-z
    11  y,x,-z
    12  -x,y-x,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_site_symmetry_multiplicity
Ba1    Ba2+ 0.00000     0.00000     0.00000     1.0000     Uiso 0.0233(9)  1   
Ba2    Ba2+ 0.33333     0.66667     0.8251(6)   1.0000     Uiso 0.0233(9)  2   
Ba3    Ba2+ 0.33333     0.66667     0.5753(6)   1.0000     Uiso 0.0233(9)  2   
Ba4    Ba2+ 0.00000     0.00000     0.2839(5)   1.0000     Uiso 0.0233(9)  2   
Nb1    Nb5+ 0.00000     0.00000     0.50000     0.7725     Uiso 0.0145(5)  1
Mo1    Mo6+ 0.00000     0.00000     0.50000     0.2275     Uiso 0.0145(5)  1    
Nb2    Nb5+ 0.33333     0.66667     0.0958(4)   0.7092     Uiso 0.0145(5)  2
Mo2    Mo6+ 0.33333     0.66667     0.0958(4)   0.2088     Uiso 0.0145(5)  2   
V      V    0.33333     0.66667     0.0958(4)   0.0819     Uiso 0.0145(5)  2   
Nb3    Nb5+ 0.33333     0.66667     0.3509(3)   0.7725     Uiso 0.0145(5)  2
Mo3    Mo6+ 0.33333     0.66667     0.3509(3)   0.2275     Uiso 0.0145(5)  2   
O1     O2-  0.3608(23)  0.63923     0.9875(7)   0.330(5)   Uiso 0.046(6)   6   
O2     O2-  0.1707(8)   0.82932     0.13065(28) 1.0000     Uiso 0.0253(4)  6   
O3     O2-  0.1632(8)   0.83680     0.43243(32) 1.0000     Uiso 0.0253(4)  6   
O4     O2-  0.4939(25)  0.98774     0.29479(24) 1.0000     Uiso 0.0253(4)  6   
O5     O2-  0.50000     0.00000     0.00000     0.023(10)  Uiso 0.046(6)   3   

loop_  _atom_type_symbol _atom_type_number_in_cell
  Ba+2    7
  Nb+5    4.836
  O-2     20.05
  V       0.164

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  1
_chemical_formula_sum  "Ba7 Nb4.836 O20.05 V0.164"
_chemical_formula_weight  1739.75

# Difference density results
_refine_diff_density_max  0.070
_refine_diff_density_min  -0.066
