The compound described by GaV4S8 crystallizes in the cubic F-43m space group. V(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted VS6 octahedra that share corners with three equivalent Ga(1)S4 tetrahedra and edges with six equivalent V(1)S6 octahedra. Ga(1) is bonded to four equivalent S(1) atoms to form GaS4 tetrahedra that share corners with twelve equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent V(1) and one Ga(1) atom to form a mixture of edge and corner-sharing SV3Ga tetrahedra. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent V(1) atoms. is represented by the CIF card [CIF]
data_V4GaS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.865
_cell_length_b   6.865
_cell_length_c   6.865
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   228.768
_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  0.606  0.181  0.606  1.0
  V  V1  1  0.181  0.606  0.606  1.0
  V  V2  1  0.606  0.606  0.181  1.0
  V  V3  1  0.606  0.606  0.606  1.0
  Ga  Ga4  1  0.000  1.000  1.000  1.0
  S  S5  1  0.864  0.407  0.864  1.0
  S  S6  1  0.407  0.864  0.864  1.0
  S  S7  1  0.864  0.864  0.407  1.0
  S  S8  1  0.864  0.864  0.864  1.0
  S  S9  1  0.371  0.886  0.371  1.0
  S  S10  1  0.371  0.371  0.371  1.0
  S  S11  1  0.371  0.371  0.886  1.0
  S  S12  1  0.886  0.371  0.371  1.0
[/CIF]
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The compound described by GaV4S8 crystallizes in the cubic F-43m space group. V(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted VS6 octahedra that share corners with three equivalent Ga(1)S4 tetrahedra and edges with six equivalent V(1)S6 octahedra. Ga(1) is bonded to four equivalent S(1) atoms to form GaS4 tetrahedra that share corners with twelve equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent V(1) and one Ga(1) atom to form a mixture of edge and corner-sharing SV3Ga tetrahedra. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent V(1) atoms. is represented by the CIF card [CIF]
data_V4GaS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.865
_cell_length_b   6.865
_cell_length_c   6.865
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   228.768
_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  0.606  0.181  0.606  1.0
  V  V1  1  0.181  0.606  0.606  1.0
  V  V2  1  0.606  0.606  0.181  1.0
  V  V3  1  0.606  0.606  0.606  1.0
  Ga  Ga4  1  0.000  1.000  1.000  1.0
  S  S5  1  0.864  0.407  0.864  1.0
  S  S6  1  0.407  0.864  0.864  1.0
  S  S7  1  0.864  0.864  0.407  1.0
  S  S8  1  0.864  0.864  0.864  1.0
  S  S9  1  0.371  0.886  0.371  1.0
  S  S10  1  0.371  0.371  0.371  1.0
  S  S11  1  0.371  0.371  0.886  1.0
  S  S12  1  0.886  0.371  0.371  1.0
[/CIF]
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