The material described by BaVS3 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to four equivalent S(2) and eight equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, corners with three equivalent V(1)S6 octahedra, corners with three equivalent V(2)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, faces with three equivalent V(1)S6 octahedra, and faces with three equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(2) and four equivalent S(1) 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(2)S6 octahedra. In the second V site, V(2) is bonded to two equivalent S(2) and four equivalent S(1) 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), one V(1), and one V(2) atom to form a mixture of distorted edge, corner, and face-sharing SBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the second S site, S(2) is bonded to four equivalent Ba(1), one V(1), and one V(2) atom to form a mixture of distorted edge, corner, and face-sharing SBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaVS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.729
_cell_length_b   6.728
_cell_length_c   5.779
_cell_angle_alpha   90.053
_cell_angle_beta   90.319
_cell_angle_gamma   119.993
_symmetry_Int_Tables_number   1
_cell_volume   226.600
_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  0.667  0.333  0.250  1.0
  Ba  Ba1  1  0.333  0.667  0.750  1.0
  V  V2  1  1.000  1.000  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.838  0.676  0.751  1.0
  S  S5  1  0.162  0.838  0.249  1.0
  S  S6  1  0.676  0.838  0.251  1.0
  S  S7  1  0.324  0.162  0.749  1.0
  S  S8  1  0.162  0.324  0.249  1.0
  S  S9  1  0.838  0.162  0.751  1.0
[/CIF]
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The material described by BaVS3 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to four equivalent S(2) and eight equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, corners with three equivalent V(1)S6 octahedra, corners with three equivalent V(2)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, faces with three equivalent V(1)S6 octahedra, and faces with three equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent S(2) and four equivalent S(1) 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(2)S6 octahedra. In the second V site, V(2) is bonded to two equivalent S(2) and four equivalent S(1) 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), one V(1), and one V(2) atom to form a mixture of distorted edge, corner, and face-sharing SBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the second S site, S(2) is bonded to four equivalent Ba(1), one V(1), and one V(2) atom to form a mixture of distorted edge, corner, and face-sharing SBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaVS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.729
_cell_length_b   6.728
_cell_length_c   5.779
_cell_angle_alpha   90.053
_cell_angle_beta   90.319
_cell_angle_gamma   119.993
_symmetry_Int_Tables_number   1
_cell_volume   226.600
_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  0.667  0.333  0.250  1.0
  Ba  Ba1  1  0.333  0.667  0.750  1.0
  V  V2  1  1.000  1.000  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.838  0.676  0.751  1.0
  S  S5  1  0.162  0.838  0.249  1.0
  S  S6  1  0.676  0.838  0.251  1.0
  S  S7  1  0.324  0.162  0.749  1.0
  S  S8  1  0.162  0.324  0.249  1.0
  S  S9  1  0.838  0.162  0.751  1.0
[/CIF]
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