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

 
######################################################################
data_Ba7Nb4MoO20_Gonz

# phase info for Ba7Nb4MoO20_Gonz follows
_pd_phase_name  Ba7Nb4MoO20_Gonz
_cell_measurement_temperature  ?
_cell_length_a  5.89685(30)
_cell_length_b  5.89685
_cell_length_c  16.6222(7)
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  120
_cell_volume  500.565(29)
_exptl_crystal_density_diffrn  5.7941
_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    Ba   0.00000     0.00000     0.00000     1.0000     Uiso 0.0214(8)  1   
Ba2    Ba   0.33333     0.66667     0.8267(5)   1.0000     Uiso 0.0214(8)  2   
Ba3    Ba   0.33333     0.66667     0.5778(5)   1.0000     Uiso 0.0214(8)  2   
Ba4    Ba   0.00000     0.00000     0.2840(5)   1.0000     Uiso 0.0214(8)  2   
Nb1    Nb   0.00000     0.00000     0.50000     0.7755     Uiso 0.0172(5)  1
Mo1    Mo   0.00000     0.00000     0.50000     0.2245     Uiso 0.0172(5)  1   
Nb2    Nb   0.33333     0.66667     0.0954(4)   0.7755     Uiso 0.0172(5)  2
Mo2    Mo   0.33333     0.66667     0.0954(4)   0.2245     Uiso 0.0172(5)  2   
Nb3    Nb   0.33333     0.66667     0.3524(3)   0.7755     Uiso 0.0172(5)  2
Mo3    Mo   0.33333     0.66667     0.3524(3)   0.2245     Uiso 0.0172(5)  2   
O1     O    0.347(7)    0.65251     0.9833(7)   0.3034     Uiso 0.066(9)   6   
O2     O    0.1704(8)   0.82957     0.13293(29) 1.0000     Uiso 0.0248(3)  6   
O3     O    0.1623(8)   0.83774     0.43397(30) 1.0000     Uiso 0.0248(3)  6   
O4     O    0.4923(25)  0.98453     0.29476(23) 1.0000     Uiso 0.0248(3)  6   
O5     O    0.50000     0.00000     0.00000     0.076(9)   Uiso 0.0656(9)  3   

loop_  _atom_type_symbol _atom_type_number_in_cell
  Ba      7
  Nb      5
  O       20.05

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  1
_chemical_formula_sum  "Ba7 Nb5 O20.05"
_chemical_formula_weight  1746.62

# Difference density results
_refine_diff_density_max  3.660
_refine_diff_density_min  -0.503
