The material structure described by MgTi4(CuS4)2 crystallizes in the trigonal R-3m space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Cu(1) and six equivalent S(1) atoms. 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 edge-sharing TiS6 octahedra. In the second Ti site, Ti(2) is bonded to six equivalent S(1) atoms to form edge-sharing TiS6 octahedra. Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(2), and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(2), two equivalent Ti(1), and one Cu(1) atom to form a mixture of corner and edge-sharing SMgTi3Cu square pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_MgTi4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.281
_cell_length_b   7.039
_cell_length_c   7.042
_cell_angle_alpha   60.005
_cell_angle_beta   61.100
_cell_angle_gamma   61.086
_symmetry_Int_Tables_number   1
_cell_volume   259.334
_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  0.500  0.000  0.000  1.0
  Ti  Ti1  1  0.500  1.000  0.500  1.0
  Ti  Ti2  1  1.000  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  1.000  1.0
  Ti  Ti4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.920  0.860  0.860  1.0
  Cu  Cu6  1  0.080  0.140  0.140  1.0
  S  S7  1  0.749  0.745  0.745  1.0
  S  S8  1  0.251  0.255  0.740  1.0
  S  S9  1  0.251  0.740  0.255  1.0
  S  S10  1  0.721  0.260  0.260  1.0
  S  S11  1  0.749  0.260  0.745  1.0
  S  S12  1  0.279  0.740  0.740  1.0
  S  S13  1  0.251  0.255  0.255  1.0
  S  S14  1  0.749  0.745  0.260  1.0
[/CIF]
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The material structure described by MgTi4(CuS4)2 crystallizes in the trigonal R-3m space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Cu(1) and six equivalent S(1) atoms. 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 edge-sharing TiS6 octahedra. In the second Ti site, Ti(2) is bonded to six equivalent S(1) atoms to form edge-sharing TiS6 octahedra. Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(2), and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(2), two equivalent Ti(1), and one Cu(1) atom to form a mixture of corner and edge-sharing SMgTi3Cu square pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_MgTi4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.281
_cell_length_b   7.039
_cell_length_c   7.042
_cell_angle_alpha   60.005
_cell_angle_beta   61.100
_cell_angle_gamma   61.086
_symmetry_Int_Tables_number   1
_cell_volume   259.334
_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  0.500  0.000  0.000  1.0
  Ti  Ti1  1  0.500  1.000  0.500  1.0
  Ti  Ti2  1  1.000  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  1.000  1.0
  Ti  Ti4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.920  0.860  0.860  1.0
  Cu  Cu6  1  0.080  0.140  0.140  1.0
  S  S7  1  0.749  0.745  0.745  1.0
  S  S8  1  0.251  0.255  0.740  1.0
  S  S9  1  0.251  0.740  0.255  1.0
  S  S10  1  0.721  0.260  0.260  1.0
  S  S11  1  0.749  0.260  0.745  1.0
  S  S12  1  0.279  0.740  0.740  1.0
  S  S13  1  0.251  0.255  0.255  1.0
  S  S14  1  0.749  0.745  0.260  1.0
[/CIF]
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