The structure described by MgTiCoS4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(1) and two S(2,2) atoms to form MgS4 tetrahedra that share corners with six Ti(1,1)S6 octahedra and corners with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. In the second Ti site, Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. Co(1) is bonded to two equivalent S(1) and four S(2,2) atoms to form CoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra; edges with two equivalent Co(1)S6 octahedra; and edges with four Ti(1,1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1); two Ti(1,1); and one Co(1) atom. In the second S site, S(2) is bonded to one Mg(1), one Ti(1), and two equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing SMgTiCo2 trigonal pyramids. In the third S site, S(2) is bonded to one Mg(1), one Ti(1), and two equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing SMgTiCo2 tetrahedra. is represented by the CIF file [CIF]
data_MgTiCoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.261
_cell_length_b   7.146
_cell_length_c   7.154
_cell_angle_alpha   59.474
_cell_angle_beta   59.546
_cell_angle_gamma   59.508
_symmetry_Int_Tables_number   1
_cell_volume   259.548
_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  0.873  0.876  0.877  1.0
  Mg  Mg1  1  0.127  0.124  0.123  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.500  1.000  0.500  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.753  0.731  0.731  1.0
  S  S7  1  0.258  0.281  0.704  1.0
  S  S8  1  0.258  0.704  0.281  1.0
  S  S9  1  0.714  0.269  0.269  1.0
  S  S10  1  0.742  0.296  0.719  1.0
  S  S11  1  0.286  0.731  0.731  1.0
  S  S12  1  0.247  0.269  0.269  1.0
  S  S13  1  0.742  0.719  0.296  1.0
[/CIF]
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The structure described by MgTiCoS4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(1) and two S(2,2) atoms to form MgS4 tetrahedra that share corners with six Ti(1,1)S6 octahedra and corners with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. In the second Ti site, Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. Co(1) is bonded to two equivalent S(1) and four S(2,2) atoms to form CoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra; edges with two equivalent Co(1)S6 octahedra; and edges with four Ti(1,1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1); two Ti(1,1); and one Co(1) atom. In the second S site, S(2) is bonded to one Mg(1), one Ti(1), and two equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing SMgTiCo2 trigonal pyramids. In the third S site, S(2) is bonded to one Mg(1), one Ti(1), and two equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing SMgTiCo2 tetrahedra. is represented by the CIF file [CIF]
data_MgTiCoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.261
_cell_length_b   7.146
_cell_length_c   7.154
_cell_angle_alpha   59.474
_cell_angle_beta   59.546
_cell_angle_gamma   59.508
_symmetry_Int_Tables_number   1
_cell_volume   259.548
_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  0.873  0.876  0.877  1.0
  Mg  Mg1  1  0.127  0.124  0.123  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.500  1.000  0.500  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.753  0.731  0.731  1.0
  S  S7  1  0.258  0.281  0.704  1.0
  S  S8  1  0.258  0.704  0.281  1.0
  S  S9  1  0.714  0.269  0.269  1.0
  S  S10  1  0.742  0.296  0.719  1.0
  S  S11  1  0.286  0.731  0.731  1.0
  S  S12  1  0.247  0.269  0.269  1.0
  S  S13  1  0.742  0.719  0.296  1.0
[/CIF]
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