The compound described by MgV4(CuS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form distorted MgS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-62°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form VS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and edges with two equivalent V(1)S6 octahedra. In the second V site, V(2) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and two equivalent S(4) atoms to form distorted CuS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and  an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-64°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one V(2), two equivalent V(1), and one Cu(1) atom. In the second S site, S(2) is bonded to one V(1), two equivalent V(2), and one Cu(2) atom to form SV3Cu tetrahedra that share  a cornercorner with one S(2)V3Cu tetrahedra, corners with four equivalent S(4)MgV2Cu tetrahedra, and  an edgeedge with one S(2)V3Cu tetrahedra. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to one Mg(1), one V(1), two equivalent V(2), and one Cu(1) atom. In the fourth S site, S(4) is bonded to one Mg(1), two equivalent V(1), and one Cu(2) atom to form distorted SMgV2Cu tetrahedra that share corners with four equivalent S(2)V3Cu tetrahedra and edges with two equivalent S(4)MgV2Cu tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.344
_cell_length_b   7.344
_cell_length_c   6.965
_cell_angle_alpha   61.695
_cell_angle_beta   61.695
_cell_angle_gamma   56.446
_symmetry_Int_Tables_number   1
_cell_volume   263.892
_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
  Mg  Mg0  1  0.092  0.092  0.658  1.0
  V  V1  1  0.489  0.489  0.029  1.0
  V  V2  1  0.026  0.575  0.449  1.0
  V  V3  1  0.489  0.489  0.492  1.0
  V  V4  1  0.575  0.026  0.449  1.0
  Cu  Cu5  1  0.153  0.153  0.097  1.0
  Cu  Cu6  1  0.836  0.836  0.914  1.0
  S  S7  1  0.257  0.765  0.239  1.0
  S  S8  1  0.723  0.723  0.752  1.0
  S  S9  1  0.267  0.267  0.259  1.0
  S  S10  1  0.723  0.723  0.301  1.0
  S  S11  1  0.245  0.693  0.781  1.0
  S  S12  1  0.267  0.267  0.707  1.0
  S  S13  1  0.765  0.257  0.239  1.0
  S  S14  1  0.693  0.245  0.781  1.0
[/CIF]
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The compound described by MgV4(CuS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form distorted MgS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-62°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form VS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, and edges with two equivalent V(1)S6 octahedra. In the second V site, V(2) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and two equivalent S(4) atoms to form distorted CuS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and  an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-64°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one V(2), two equivalent V(1), and one Cu(1) atom. In the second S site, S(2) is bonded to one V(1), two equivalent V(2), and one Cu(2) atom to form SV3Cu tetrahedra that share  a cornercorner with one S(2)V3Cu tetrahedra, corners with four equivalent S(4)MgV2Cu tetrahedra, and  an edgeedge with one S(2)V3Cu tetrahedra. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to one Mg(1), one V(1), two equivalent V(2), and one Cu(1) atom. In the fourth S site, S(4) is bonded to one Mg(1), two equivalent V(1), and one Cu(2) atom to form distorted SMgV2Cu tetrahedra that share corners with four equivalent S(2)V3Cu tetrahedra and edges with two equivalent S(4)MgV2Cu tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.344
_cell_length_b   7.344
_cell_length_c   6.965
_cell_angle_alpha   61.695
_cell_angle_beta   61.695
_cell_angle_gamma   56.446
_symmetry_Int_Tables_number   1
_cell_volume   263.892
_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
  Mg  Mg0  1  0.092  0.092  0.658  1.0
  V  V1  1  0.489  0.489  0.029  1.0
  V  V2  1  0.026  0.575  0.449  1.0
  V  V3  1  0.489  0.489  0.492  1.0
  V  V4  1  0.575  0.026  0.449  1.0
  Cu  Cu5  1  0.153  0.153  0.097  1.0
  Cu  Cu6  1  0.836  0.836  0.914  1.0
  S  S7  1  0.257  0.765  0.239  1.0
  S  S8  1  0.723  0.723  0.752  1.0
  S  S9  1  0.267  0.267  0.259  1.0
  S  S10  1  0.723  0.723  0.301  1.0
  S  S11  1  0.245  0.693  0.781  1.0
  S  S12  1  0.267  0.267  0.707  1.0
  S  S13  1  0.765  0.257  0.239  1.0
  S  S14  1  0.693  0.245  0.781  1.0
[/CIF]
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