The material structure described by Mg3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mg sites. In the first Mg site, 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 Mg(2)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. In the second Mg site, Mg(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form MgS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with two equivalent Mg(2)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Cu(1) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with six equivalent Mg(2)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. Sn(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form SnS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Mg(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(2), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mg(2), and one Sn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Cu(1), and two equivalent Sn(1) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(2), one Cu(1), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3Cu(SnS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.474
_cell_length_b   7.474
_cell_length_c   7.474
_cell_angle_alpha   120.408
_cell_angle_beta   118.854
_cell_angle_gamma   90.645
_symmetry_Int_Tables_number   1
_cell_volume   296.755
_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  0.985  0.985  0.000  1.0
  Mg  Mg1  1  0.376  0.626  0.250  1.0
  Mg  Mg2  1  0.376  0.125  0.750  1.0
  Cu  Cu3  1  0.764  0.264  0.500  1.0
  Sn  Sn4  1  0.874  0.625  0.249  1.0
  Sn  Sn5  1  0.375  0.625  0.751  1.0
  S  S6  1  0.132  0.871  0.739  1.0
  S  S7  1  0.132  0.393  0.261  1.0
  S  S8  1  0.595  0.864  0.731  1.0
  S  S9  1  0.134  0.864  0.269  1.0
  S  S10  1  0.623  0.374  0.751  1.0
  S  S11  1  0.623  0.871  0.249  1.0
  S  S12  1  0.140  0.382  0.759  1.0
  S  S13  1  0.623  0.382  0.241  1.0
[/CIF]
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The material structure described by Mg3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mg sites. In the first Mg site, 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 Mg(2)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. In the second Mg site, Mg(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form MgS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with two equivalent Mg(2)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Cu(1) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with six equivalent Mg(2)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. Sn(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form SnS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Mg(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(2), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mg(2), and one Sn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Cu(1), and two equivalent Sn(1) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(2), one Cu(1), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3Cu(SnS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.474
_cell_length_b   7.474
_cell_length_c   7.474
_cell_angle_alpha   120.408
_cell_angle_beta   118.854
_cell_angle_gamma   90.645
_symmetry_Int_Tables_number   1
_cell_volume   296.755
_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  0.985  0.985  0.000  1.0
  Mg  Mg1  1  0.376  0.626  0.250  1.0
  Mg  Mg2  1  0.376  0.125  0.750  1.0
  Cu  Cu3  1  0.764  0.264  0.500  1.0
  Sn  Sn4  1  0.874  0.625  0.249  1.0
  Sn  Sn5  1  0.375  0.625  0.751  1.0
  S  S6  1  0.132  0.871  0.739  1.0
  S  S7  1  0.132  0.393  0.261  1.0
  S  S8  1  0.595  0.864  0.731  1.0
  S  S9  1  0.134  0.864  0.269  1.0
  S  S10  1  0.623  0.374  0.751  1.0
  S  S11  1  0.623  0.871  0.249  1.0
  S  S12  1  0.140  0.382  0.759  1.0
  S  S13  1  0.623  0.382  0.241  1.0
[/CIF]
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