The crystal structure described by V4ZnS8 crystallizes in the trigonal R-3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra and edges with six equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. 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 edges with two equivalent V(1)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent V(2)S6 octahedra. Zn(1) is bonded to six equivalent S(1) atoms to form ZnS6 octahedra that share corners with six equivalent V(1)S6 octahedra and edges with six equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one V(1), two equivalent V(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent V(2) atoms. is represented by the CIF card [CIF]
data_V4ZnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.970
_cell_length_b   6.970
_cell_length_c   6.970
_cell_angle_alpha   59.197
_cell_angle_beta   59.197
_cell_angle_gamma   59.197
_symmetry_Int_Tables_number   1
_cell_volume   235.002
_cell_formula_units_Z   1
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
  V  V0  1  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.500  0.500  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  Zn  Zn4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.254  0.739  0.254  1.0
  S  S6  1  0.739  0.254  0.254  1.0
  S  S7  1  0.254  0.254  0.739  1.0
  S  S8  1  0.254  0.254  0.254  1.0
  S  S9  1  0.746  0.746  0.746  1.0
  S  S10  1  0.261  0.746  0.746  1.0
  S  S11  1  0.746  0.746  0.261  1.0
  S  S12  1  0.746  0.261  0.746  1.0
[/CIF]
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The crystal structure described by V4ZnS8 crystallizes in the trigonal R-3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra and edges with six equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. 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 edges with two equivalent V(1)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent V(2)S6 octahedra. Zn(1) is bonded to six equivalent S(1) atoms to form ZnS6 octahedra that share corners with six equivalent V(1)S6 octahedra and edges with six equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one V(1), two equivalent V(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent V(2) atoms. is represented by the CIF card [CIF]
data_V4ZnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.970
_cell_length_b   6.970
_cell_length_c   6.970
_cell_angle_alpha   59.197
_cell_angle_beta   59.197
_cell_angle_gamma   59.197
_symmetry_Int_Tables_number   1
_cell_volume   235.002
_cell_formula_units_Z   1
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
  V  V0  1  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.500  0.500  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  Zn  Zn4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.254  0.739  0.254  1.0
  S  S6  1  0.739  0.254  0.254  1.0
  S  S7  1  0.254  0.254  0.739  1.0
  S  S8  1  0.254  0.254  0.254  1.0
  S  S9  1  0.746  0.746  0.746  1.0
  S  S10  1  0.261  0.746  0.746  1.0
  S  S11  1  0.746  0.746  0.261  1.0
  S  S12  1  0.746  0.261  0.746  1.0
[/CIF]
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