The compound described by TiCrCuSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Ti(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form TiSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Ti(1)Se6 octahedra, and edges with four equivalent Cr(1)Se6 octahedra. Cr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CrSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Cr(1)Se6 octahedra, and edges with four equivalent Ti(1)Se6 octahedra. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with six equivalent Ti(1)Se6 octahedra and corners with six equivalent Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1), one Cr(1), and one Cu(1) atom. In the second Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), two equivalent Cr(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_TiCrCuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.422
_cell_length_b   7.422
_cell_length_c   7.422
_cell_angle_alpha   120.811
_cell_angle_beta   119.057
_cell_angle_gamma   90.121
_symmetry_Int_Tables_number   1
_cell_volume   289.257
_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  0.000  0.500  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.625  0.875  0.750  1.0
  Cu  Cu5  1  0.375  0.125  0.250  1.0
  Se  Se6  1  0.233  0.743  0.490  1.0
  Se  Se7  1  0.753  0.743  0.010  1.0
  Se  Se8  1  0.756  0.740  0.484  1.0
  Se  Se9  1  0.756  0.272  0.016  1.0
  Se  Se10  1  0.767  0.257  0.510  1.0
  Se  Se11  1  0.247  0.257  0.990  1.0
  Se  Se12  1  0.244  0.260  0.516  1.0
  Se  Se13  1  0.244  0.728  0.984  1.0
[/CIF]
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The compound described by TiCrCuSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Ti(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form TiSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Ti(1)Se6 octahedra, and edges with four equivalent Cr(1)Se6 octahedra. Cr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CrSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Cr(1)Se6 octahedra, and edges with four equivalent Ti(1)Se6 octahedra. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with six equivalent Ti(1)Se6 octahedra and corners with six equivalent Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1), one Cr(1), and one Cu(1) atom. In the second Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), two equivalent Cr(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_TiCrCuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.422
_cell_length_b   7.422
_cell_length_c   7.422
_cell_angle_alpha   120.811
_cell_angle_beta   119.057
_cell_angle_gamma   90.121
_symmetry_Int_Tables_number   1
_cell_volume   289.257
_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  0.000  0.500  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.625  0.875  0.750  1.0
  Cu  Cu5  1  0.375  0.125  0.250  1.0
  Se  Se6  1  0.233  0.743  0.490  1.0
  Se  Se7  1  0.753  0.743  0.010  1.0
  Se  Se8  1  0.756  0.740  0.484  1.0
  Se  Se9  1  0.756  0.272  0.016  1.0
  Se  Se10  1  0.767  0.257  0.510  1.0
  Se  Se11  1  0.247  0.257  0.990  1.0
  Se  Se12  1  0.244  0.260  0.516  1.0
  Se  Se13  1  0.244  0.728  0.984  1.0
[/CIF]
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