The compound described by MgVGaS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent Ga(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. 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 Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Ga(1)S6 octahedra. Ga(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form GaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ga(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent V(1), and one Ga(1) atom to form a mixture of distorted edge and corner-sharing SMgV2Ga trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), and two equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_MgVGaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.299
_cell_length_b   7.337
_cell_length_c   7.338
_cell_angle_alpha   58.279
_cell_angle_beta   60.184
_cell_angle_gamma   60.186
_symmetry_Int_Tables_number   1
_cell_volume   274.821
_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
  Mg  Mg0  1  0.874  0.876  0.875  1.0
  Mg  Mg1  1  0.126  0.124  0.125  1.0
  V  V2  1  0.500  0.500  1.000  1.0
  V  V3  1  0.500  1.000  0.500  1.0
  Ga  Ga4  1  0.500  0.500  0.500  1.0
  Ga  Ga5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.740  0.738  0.739  1.0
  S  S7  1  0.268  0.251  0.714  1.0
  S  S8  1  0.268  0.714  0.251  1.0
  S  S9  1  0.717  0.262  0.261  1.0
  S  S10  1  0.732  0.286  0.749  1.0
  S  S11  1  0.283  0.738  0.739  1.0
  S  S12  1  0.260  0.262  0.261  1.0
  S  S13  1  0.732  0.749  0.286  1.0
[/CIF]
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The compound described by MgVGaS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent Ga(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. 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 Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Ga(1)S6 octahedra. Ga(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form GaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ga(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent V(1), and one Ga(1) atom to form a mixture of distorted edge and corner-sharing SMgV2Ga trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), and two equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_MgVGaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.299
_cell_length_b   7.337
_cell_length_c   7.338
_cell_angle_alpha   58.279
_cell_angle_beta   60.184
_cell_angle_gamma   60.186
_symmetry_Int_Tables_number   1
_cell_volume   274.821
_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
  Mg  Mg0  1  0.874  0.876  0.875  1.0
  Mg  Mg1  1  0.126  0.124  0.125  1.0
  V  V2  1  0.500  0.500  1.000  1.0
  V  V3  1  0.500  1.000  0.500  1.0
  Ga  Ga4  1  0.500  0.500  0.500  1.0
  Ga  Ga5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.740  0.738  0.739  1.0
  S  S7  1  0.268  0.251  0.714  1.0
  S  S8  1  0.268  0.714  0.251  1.0
  S  S9  1  0.717  0.262  0.261  1.0
  S  S10  1  0.732  0.286  0.749  1.0
  S  S11  1  0.283  0.738  0.739  1.0
  S  S12  1  0.260  0.262  0.261  1.0
  S  S13  1  0.732  0.749  0.286  1.0
[/CIF]
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