The compound described by BaVSeS2 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Se(1), two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms to form BaSe4S8 cuboctahedra that share corners with six equivalent Ba(1)Se4S8 cuboctahedra, corners with six equivalent V(1)Se2S4 octahedra, faces with two equivalent Ba(1)Se4S8 cuboctahedra, faces with six equivalent Ba(2)Se4S8 cuboctahedra, and faces with six equivalent V(1)Se2S4 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. In the second Ba site, Ba(2) is bonded to four equivalent Se(1), two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms to form BaSe4S8 cuboctahedra that share corners with six equivalent Ba(2)Se4S8 cuboctahedra, corners with six equivalent V(1)Se2S4 octahedra, faces with two equivalent Ba(2)Se4S8 cuboctahedra, faces with six equivalent Ba(1)Se4S8 cuboctahedra, and faces with six equivalent V(1)Se2S4 octahedra. The corner-sharing octahedral tilt angles are 21°. V(1) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form distorted VSe2S4 octahedra that share corners with three equivalent Ba(1)Se4S8 cuboctahedra, corners with three equivalent Ba(2)Se4S8 cuboctahedra, faces with three equivalent Ba(1)Se4S8 cuboctahedra, faces with three equivalent Ba(2)Se4S8 cuboctahedra, and faces with two equivalent V(1)Se2S4 octahedra. 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 face and corner-sharing SeBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 1-71°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms. In the third S site, S(3) 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_BaVSeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.926
_cell_length_b   6.926
_cell_length_c   5.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.024
_symmetry_Int_Tables_number   1
_cell_volume   237.958
_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  0.500  1.0
  Ba  Ba1  1  0.667  0.333  0.000  1.0
  V  V2  1  0.005  0.995  0.277  1.0
  V  V3  1  0.005  0.995  0.723  1.0
  Se  Se4  1  0.164  0.339  0.000  1.0
  Se  Se5  1  0.661  0.836  0.000  1.0
  S  S6  1  0.155  0.845  0.000  1.0
  S  S7  1  0.841  0.670  0.500  1.0
  S  S8  1  0.330  0.159  0.500  1.0
  S  S9  1  0.841  0.159  0.500  1.0
[/CIF]
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The compound described by BaVSeS2 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Se(1), two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms to form BaSe4S8 cuboctahedra that share corners with six equivalent Ba(1)Se4S8 cuboctahedra, corners with six equivalent V(1)Se2S4 octahedra, faces with two equivalent Ba(1)Se4S8 cuboctahedra, faces with six equivalent Ba(2)Se4S8 cuboctahedra, and faces with six equivalent V(1)Se2S4 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. In the second Ba site, Ba(2) is bonded to four equivalent Se(1), two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms to form BaSe4S8 cuboctahedra that share corners with six equivalent Ba(2)Se4S8 cuboctahedra, corners with six equivalent V(1)Se2S4 octahedra, faces with two equivalent Ba(2)Se4S8 cuboctahedra, faces with six equivalent Ba(1)Se4S8 cuboctahedra, and faces with six equivalent V(1)Se2S4 octahedra. The corner-sharing octahedral tilt angles are 21°. V(1) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form distorted VSe2S4 octahedra that share corners with three equivalent Ba(1)Se4S8 cuboctahedra, corners with three equivalent Ba(2)Se4S8 cuboctahedra, faces with three equivalent Ba(1)Se4S8 cuboctahedra, faces with three equivalent Ba(2)Se4S8 cuboctahedra, and faces with two equivalent V(1)Se2S4 octahedra. 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 face and corner-sharing SeBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 1-71°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted L-shaped geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms. In the third S site, S(3) 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_BaVSeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.926
_cell_length_b   6.926
_cell_length_c   5.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.024
_symmetry_Int_Tables_number   1
_cell_volume   237.958
_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  0.500  1.0
  Ba  Ba1  1  0.667  0.333  0.000  1.0
  V  V2  1  0.005  0.995  0.277  1.0
  V  V3  1  0.005  0.995  0.723  1.0
  Se  Se4  1  0.164  0.339  0.000  1.0
  Se  Se5  1  0.661  0.836  0.000  1.0
  S  S6  1  0.155  0.845  0.000  1.0
  S  S7  1  0.841  0.670  0.500  1.0
  S  S8  1  0.330  0.159  0.500  1.0
  S  S9  1  0.841  0.159  0.500  1.0
[/CIF]
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