The material structure described by CuTi2S4 crystallizes in the monoclinic P2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with eight equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Ti site, Ti(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. Cu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CuS6 octahedra that share corners with four equivalent Ti(2)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing STi3Cu2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(2), two 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   3.395
_cell_length_b   6.194
_cell_length_c   5.673
_cell_angle_alpha   91.037
_cell_angle_beta   89.990
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   119.275
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.168  0.757  1.0
  S  S4  1  1.000  0.666  0.744  1.0
  S  S5  1  0.000  0.334  0.256  1.0
  S  S6  1  0.500  0.832  0.243  1.0
[/CIF]
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The material structure described by CuTi2S4 crystallizes in the monoclinic P2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with eight equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Ti site, Ti(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. Cu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CuS6 octahedra that share corners with four equivalent Ti(2)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing STi3Cu2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(2), two 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   3.395
_cell_length_b   6.194
_cell_length_c   5.673
_cell_angle_alpha   91.037
_cell_angle_beta   89.990
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   119.275
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.168  0.757  1.0
  S  S4  1  1.000  0.666  0.744  1.0
  S  S5  1  0.000  0.334  0.256  1.0
  S  S6  1  0.500  0.832  0.243  1.0
[/CIF]
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