The structure described by CuTi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 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 four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with twelve equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 56°. S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ti2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.054
_cell_length_b   7.054
_cell_length_c   7.054
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   248.243
_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
  Ti  Ti0  1  0.500  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.875  0.875  0.875  1.0
  Cu  Cu5  1  0.125  0.125  0.125  1.0
  S  S6  1  0.745  0.745  0.745  1.0
  S  S7  1  0.255  0.255  0.736  1.0
  S  S8  1  0.255  0.736  0.255  1.0
  S  S9  1  0.736  0.255  0.255  1.0
  S  S10  1  0.745  0.264  0.745  1.0
  S  S11  1  0.264  0.745  0.745  1.0
  S  S12  1  0.255  0.255  0.255  1.0
  S  S13  1  0.745  0.745  0.264  1.0
[/CIF]
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The structure described by CuTi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 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 four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with twelve equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 56°. S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ti2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.054
_cell_length_b   7.054
_cell_length_c   7.054
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   248.243
_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
  Ti  Ti0  1  0.500  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.875  0.875  0.875  1.0
  Cu  Cu5  1  0.125  0.125  0.125  1.0
  S  S6  1  0.745  0.745  0.745  1.0
  S  S7  1  0.255  0.255  0.736  1.0
  S  S8  1  0.255  0.736  0.255  1.0
  S  S9  1  0.736  0.255  0.255  1.0
  S  S10  1  0.745  0.264  0.745  1.0
  S  S11  1  0.264  0.745  0.745  1.0
  S  S12  1  0.255  0.255  0.255  1.0
  S  S13  1  0.745  0.745  0.264  1.0
[/CIF]
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