The crystal structure described by Cu2CoTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. 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 Cu(1)S4 tetrahedra, edges with two equivalent Co(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1), one Co(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_Ti3Co(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.041
_cell_length_b   7.041
_cell_length_c   7.041
_cell_angle_alpha   59.292
_cell_angle_beta   59.292
_cell_angle_gamma   59.292
_symmetry_Int_Tables_number   1
_cell_volume   242.853
_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
  Ti  Ti0  1  0.000  0.500  0.500  1.0
  Ti  Ti1  1  0.500  0.500  0.000  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.124  0.124  0.124  1.0
  Cu  Cu5  1  0.876  0.876  0.876  1.0
  S  S6  1  0.263  0.728  0.263  1.0
  S  S7  1  0.263  0.263  0.728  1.0
  S  S8  1  0.728  0.263  0.263  1.0
  S  S9  1  0.254  0.254  0.254  1.0
  S  S10  1  0.737  0.272  0.737  1.0
  S  S11  1  0.737  0.737  0.272  1.0
  S  S12  1  0.272  0.737  0.737  1.0
  S  S13  1  0.746  0.746  0.746  1.0
[/CIF]
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The crystal structure described by Cu2CoTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. 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 Cu(1)S4 tetrahedra, edges with two equivalent Co(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. Cu(1) is bonded to one S(2) and three equivalent S(1) atoms to form CuS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1), one Co(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_Ti3Co(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.041
_cell_length_b   7.041
_cell_length_c   7.041
_cell_angle_alpha   59.292
_cell_angle_beta   59.292
_cell_angle_gamma   59.292
_symmetry_Int_Tables_number   1
_cell_volume   242.853
_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
  Ti  Ti0  1  0.000  0.500  0.500  1.0
  Ti  Ti1  1  0.500  0.500  0.000  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.124  0.124  0.124  1.0
  Cu  Cu5  1  0.876  0.876  0.876  1.0
  S  S6  1  0.263  0.728  0.263  1.0
  S  S7  1  0.263  0.263  0.728  1.0
  S  S8  1  0.728  0.263  0.263  1.0
  S  S9  1  0.254  0.254  0.254  1.0
  S  S10  1  0.737  0.272  0.737  1.0
  S  S11  1  0.737  0.737  0.272  1.0
  S  S12  1  0.272  0.737  0.737  1.0
  S  S13  1  0.746  0.746  0.746  1.0
[/CIF]
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