The compound described by BaVSe2S crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Se(1), two equivalent Se(3), four equivalent Se(2), and four equivalent S(1) atoms to form BaSe8S4 cuboctahedra that share corners with six equivalent Ba(1)Se8S4 cuboctahedra, corners with six equivalent V(1)Se4S2 octahedra, faces with two equivalent Ba(1)Se8S4 cuboctahedra, faces with six equivalent Ba(2)Se8S4 cuboctahedra, and faces with six equivalent V(1)Se4S2 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the second Ba site, Ba(2) is bonded to two equivalent Se(1), two equivalent Se(3), four equivalent Se(2), and four equivalent S(1) atoms to form BaSe8S4 cuboctahedra that share corners with six equivalent Ba(2)Se8S4 cuboctahedra, corners with six equivalent V(1)Se4S2 octahedra, faces with two equivalent Ba(2)Se8S4 cuboctahedra, faces with six equivalent Ba(1)Se8S4 cuboctahedra, and faces with six equivalent V(1)Se4S2 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. V(1) is bonded to one Se(1), one Se(3), two equivalent Se(2), and two equivalent S(1) atoms to form VSe4S2 octahedra that share corners with three equivalent Ba(1)Se8S4 cuboctahedra, corners with three equivalent Ba(2)Se8S4 cuboctahedra, faces with three equivalent Ba(1)Se8S4 cuboctahedra, faces with three equivalent Ba(2)Se8S4 cuboctahedra, and faces with two equivalent V(1)Se4S2 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 2-68°. In the second Se site, Se(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms to form a mixture of distorted corner and face-sharing SeBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third Se site, Se(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 2-68°. S(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_BaVSe2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.974
_cell_length_b   6.974
_cell_length_c   5.961
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.553
_symmetry_Int_Tables_number   1
_cell_volume   249.683
_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  0.335  0.665  0.000  1.0
  Ba  Ba1  1  0.666  0.334  0.500  1.0
  V  V2  1  0.993  0.007  0.255  1.0
  V  V3  1  0.993  0.007  0.745  1.0
  Se  Se4  1  0.171  0.829  0.500  1.0
  Se  Se5  1  0.334  0.170  0.000  1.0
  Se  Se6  1  0.830  0.666  0.000  1.0
  Se  Se7  1  0.831  0.169  0.000  1.0
  S  S8  1  0.686  0.838  0.500  1.0
  S  S9  1  0.162  0.314  0.500  1.0
[/CIF]
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The compound described by BaVSe2S crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Se(1), two equivalent Se(3), four equivalent Se(2), and four equivalent S(1) atoms to form BaSe8S4 cuboctahedra that share corners with six equivalent Ba(1)Se8S4 cuboctahedra, corners with six equivalent V(1)Se4S2 octahedra, faces with two equivalent Ba(1)Se8S4 cuboctahedra, faces with six equivalent Ba(2)Se8S4 cuboctahedra, and faces with six equivalent V(1)Se4S2 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the second Ba site, Ba(2) is bonded to two equivalent Se(1), two equivalent Se(3), four equivalent Se(2), and four equivalent S(1) atoms to form BaSe8S4 cuboctahedra that share corners with six equivalent Ba(2)Se8S4 cuboctahedra, corners with six equivalent V(1)Se4S2 octahedra, faces with two equivalent Ba(2)Se8S4 cuboctahedra, faces with six equivalent Ba(1)Se8S4 cuboctahedra, and faces with six equivalent V(1)Se4S2 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. V(1) is bonded to one Se(1), one Se(3), two equivalent Se(2), and two equivalent S(1) atoms to form VSe4S2 octahedra that share corners with three equivalent Ba(1)Se8S4 cuboctahedra, corners with three equivalent Ba(2)Se8S4 cuboctahedra, faces with three equivalent Ba(1)Se8S4 cuboctahedra, faces with three equivalent Ba(2)Se8S4 cuboctahedra, and faces with two equivalent V(1)Se4S2 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 2-68°. In the second Se site, Se(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms to form a mixture of distorted corner and face-sharing SeBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third Se site, Se(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing SeBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 2-68°. S(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_BaVSe2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.974
_cell_length_b   6.974
_cell_length_c   5.961
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.553
_symmetry_Int_Tables_number   1
_cell_volume   249.683
_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  0.335  0.665  0.000  1.0
  Ba  Ba1  1  0.666  0.334  0.500  1.0
  V  V2  1  0.993  0.007  0.255  1.0
  V  V3  1  0.993  0.007  0.745  1.0
  Se  Se4  1  0.171  0.829  0.500  1.0
  Se  Se5  1  0.334  0.170  0.000  1.0
  Se  Se6  1  0.830  0.666  0.000  1.0
  Se  Se7  1  0.831  0.169  0.000  1.0
  S  S8  1  0.686  0.838  0.500  1.0
  S  S9  1  0.162  0.314  0.500  1.0
[/CIF]
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