The crystal structure described by Ba3V2S4O3 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(4), two equivalent S(3), one O(1), and two equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(3), two equivalent S(4), one O(2), and two equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one S(1), one S(3), one S(4), two equivalent S(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to one S(1), one O(1), one O(2), and one O(3) atom. In the second V site, V(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form face-sharing VS6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent V(2) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent V(2) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and two equivalent V(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ba(3), and one V(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(2), two equivalent Ba(1), and one V(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3V2S4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.005
_cell_length_b   10.231
_cell_length_c   10.209
_cell_angle_alpha   60.036
_cell_angle_beta   90.001
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   543.367
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.169  0.932  0.690  1.0
  Ba  Ba1  1  0.670  0.310  0.622  1.0
  Ba  Ba2  1  0.670  0.621  0.068  1.0
  Ba  Ba3  1  0.170  0.379  0.932  1.0
  Ba  Ba4  1  0.170  0.690  0.378  1.0
  Ba  Ba5  1  0.669  0.068  0.310  1.0
  V  V6  1  0.812  0.667  0.666  1.0
  V  V7  1  0.435  0.000  0.000  1.0
  V  V8  1  0.312  0.333  0.334  1.0
  V  V9  1  0.935  1.000  1.000  1.0
  S  S10  1  0.944  0.333  0.333  1.0
  S  S11  1  0.444  0.667  0.667  1.0
  S  S12  1  0.186  0.790  0.036  1.0
  S  S13  1  0.686  0.963  0.828  1.0
  S  S14  1  0.686  0.210  0.964  1.0
  S  S15  1  0.186  0.037  0.172  1.0
  S  S16  1  0.186  0.173  0.793  1.0
  S  S17  1  0.686  0.827  0.207  1.0
  O  O18  1  0.413  0.369  0.163  1.0
  O  O19  1  0.913  0.837  0.532  1.0
  O  O20  1  0.913  0.532  0.630  1.0
  O  O21  1  0.413  0.468  0.370  1.0
  O  O22  1  0.413  0.163  0.468  1.0
  O  O23  1  0.913  0.631  0.837  1.0
[/CIF]
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The crystal structure described by Ba3V2S4O3 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(4), two equivalent S(3), one O(1), and two equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(3), two equivalent S(4), one O(2), and two equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one S(1), one S(3), one S(4), two equivalent S(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to one S(1), one O(1), one O(2), and one O(3) atom. In the second V site, V(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form face-sharing VS6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one V(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent V(2) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and two equivalent V(2) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and two equivalent V(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ba(3), and one V(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(2), two equivalent Ba(1), and one V(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3V2S4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.005
_cell_length_b   10.231
_cell_length_c   10.209
_cell_angle_alpha   60.036
_cell_angle_beta   90.001
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   543.367
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.169  0.932  0.690  1.0
  Ba  Ba1  1  0.670  0.310  0.622  1.0
  Ba  Ba2  1  0.670  0.621  0.068  1.0
  Ba  Ba3  1  0.170  0.379  0.932  1.0
  Ba  Ba4  1  0.170  0.690  0.378  1.0
  Ba  Ba5  1  0.669  0.068  0.310  1.0
  V  V6  1  0.812  0.667  0.666  1.0
  V  V7  1  0.435  0.000  0.000  1.0
  V  V8  1  0.312  0.333  0.334  1.0
  V  V9  1  0.935  1.000  1.000  1.0
  S  S10  1  0.944  0.333  0.333  1.0
  S  S11  1  0.444  0.667  0.667  1.0
  S  S12  1  0.186  0.790  0.036  1.0
  S  S13  1  0.686  0.963  0.828  1.0
  S  S14  1  0.686  0.210  0.964  1.0
  S  S15  1  0.186  0.037  0.172  1.0
  S  S16  1  0.186  0.173  0.793  1.0
  S  S17  1  0.686  0.827  0.207  1.0
  O  O18  1  0.413  0.369  0.163  1.0
  O  O19  1  0.913  0.837  0.532  1.0
  O  O20  1  0.913  0.532  0.630  1.0
  O  O21  1  0.413  0.468  0.370  1.0
  O  O22  1  0.413  0.163  0.468  1.0
  O  O23  1  0.913  0.631  0.837  1.0
[/CIF]
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