# 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  5.85384(13)
_cell_length_b  5.85384
_cell_length_c  16.51747(28)
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  120
_cell_volume  490.180(11)
_exptl_crystal_density_diffrn  5.9228
_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 0.0140(8)  1   
Ba2    Ba2+ 0.33333     0.66667     0.8276(5)   1.0000     Uiso 0.0140(8)  2   
Ba3    Ba2+ 0.33333     0.66667     0.5754(5)   1.0000     Uiso 0.0140(8)  2   
Ba4    Ba2+ 0.00000     0.00000     0.2799(3)   1.0000     Uiso 0.0140(8)  2   
Nb1    Nb5+ 0.00000     0.00000     0.50000     0.2273     Uiso 0.0070(12) 1   
Mo1    Mo6+ 0.00000     0.00000     0.50000     0.7727     Uiso 0.0070(12) 1   
Nb2-tet Nb5+ 0.33333     0.66667     0.0924(6)   0.6409     Uiso 0.0070(12) 2   
Nb2-oct Nb5+ 0.33333     0.66667     0.0924(6)   0.0420     Uiso 0.0070(12) 2   
Mo2-tet Mo6+ 0.33333     0.66667     0.0924(6)   0.1660     Uiso 0.0070(12) 2   
Mo2-oct Mo6+ 0.33333     0.66667     0.0924(6)   0.0520     Uiso 0.0070(12) 2   
V      V5+  0.33333     0.66667     0.0924(6)   0.0819     Uiso 0.0070(12) 2   
Nb3    Nb5+ 0.33333     0.66667     0.3477(7)   0.7727     Uiso 0.0070(12) 2   
Mo3    Mo6+ 0.33333     0.66667     0.3477(7)   0.2273     Uiso 0.0070(12) 2   
Nb4    Nb5+ 0.33333     0.66667     0.169(11)   0.0280     Uiso 0.0070(12) 2   
Mo4    Mo6+ 0.33333     0.66667     0.169(11)   0.0082     Uiso 0.0070(12) 2   
O1     O2-  0.361(6)    0.639(6)    0.9889(21)  0.296(14)  Uiso 0.015(16)  6   
O2     O2-  0.1730(20)  0.8270(20)  0.1314(9)   1.0000     Uiso 0.0113(12) 6   
O3     O2-  0.1652(27)  0.8348(27)  0.4317(10)  1.0000     Uiso 0.0113(12) 6   
O4     O2-  0.485(7)    0.969(15)   0.2952(7)   1.0000     Uiso 0.0113(12) 6   
O5     O2-  0.50000     0.00000     0.00000     0.091(28)  Uiso 0.015(16)  3   

loop_  _atom_type_symbol _atom_type_number_in_cell
  Ba+2    7
  Mo+6    1.68
  Nb+5    3.195
  O-2     20.05
  V+5     0.164

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  1
_chemical_formula_sum  "Ba7 Mo1.68 Nb3.195 O20.05 V0.164"
_chemical_formula_weight  1748.38

# Difference density results
_refine_diff_density_max  0.178
_refine_diff_density_min  -0.140
