The compound described by BaVS3 crystallizes in the orthorhombic C222_1 space group. Ba(1) is bonded to four equivalent S(1) and eight equivalent S(2) atoms to form BaS12 cuboctahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, corners with six equivalent V(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, and faces with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 14-23°. V(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form VS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent V(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ba(1) and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing SBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 4-70°. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_BaVS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.797
_cell_length_b   6.797
_cell_length_c   5.688
_cell_angle_alpha   90.003
_cell_angle_beta   89.997
_cell_angle_gamma   120.792
_symmetry_Int_Tables_number   1
_cell_volume   225.711
_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  0.330  0.670  0.250  1.0
  Ba  Ba1  1  0.670  0.330  0.750  1.0
  V  V2  1  0.961  0.961  0.500  1.0
  V  V3  1  0.038  0.039  1.000  1.0
  S  S4  1  0.838  0.162  0.250  1.0
  S  S5  1  0.165  0.328  0.741  1.0
  S  S6  1  0.162  0.838  0.750  1.0
  S  S7  1  0.672  0.835  0.759  1.0
  S  S8  1  0.835  0.672  0.241  1.0
  S  S9  1  0.328  0.165  0.259  1.0
[/CIF]
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The compound described by BaVS3 crystallizes in the orthorhombic C222_1 space group. Ba(1) is bonded to four equivalent S(1) and eight equivalent S(2) atoms to form BaS12 cuboctahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, corners with six equivalent V(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, and faces with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 14-23°. V(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form VS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent V(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ba(1) and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing SBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 4-70°. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_BaVS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.797
_cell_length_b   6.797
_cell_length_c   5.688
_cell_angle_alpha   90.003
_cell_angle_beta   89.997
_cell_angle_gamma   120.792
_symmetry_Int_Tables_number   1
_cell_volume   225.711
_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  0.330  0.670  0.250  1.0
  Ba  Ba1  1  0.670  0.330  0.750  1.0
  V  V2  1  0.961  0.961  0.500  1.0
  V  V3  1  0.038  0.039  1.000  1.0
  S  S4  1  0.838  0.162  0.250  1.0
  S  S5  1  0.165  0.328  0.741  1.0
  S  S6  1  0.162  0.838  0.750  1.0
  S  S7  1  0.672  0.835  0.759  1.0
  S  S8  1  0.835  0.672  0.241  1.0
  S  S9  1  0.328  0.165  0.259  1.0
[/CIF]
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