The material described by TiCr3(CuSe4)2 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ti(1) is bonded to six equivalent Se(1) atoms to form TiSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and edges with six equivalent Cr(1)Se6 octahedra. Cr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form CrSe6 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. Cu(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with three equivalent Ti(1)Se6 octahedra and corners with nine equivalent Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Cr(1), and one Cu(1) atom. In the second Se site, Se(2) is bonded to three equivalent Cr(1) and one Cu(1) atom to form distorted corner-sharing SeCr3Cu trigonal pyramids. is represented by the CIF card [CIF]
data_TiCr3(CuSe4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.287
_cell_length_b   7.287
_cell_length_c   7.287
_cell_angle_alpha   61.910
_cell_angle_beta   61.910
_cell_angle_gamma   61.910
_symmetry_Int_Tables_number   1
_cell_volume   285.278
_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
  Cr  Cr1  1  0.000  0.500  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.500  0.000  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
  Se  Se6  1  0.254  0.731  0.254  1.0
  Se  Se7  1  0.254  0.254  0.731  1.0
  Se  Se8  1  0.731  0.254  0.254  1.0
  Se  Se9  1  0.259  0.259  0.259  1.0
  Se  Se10  1  0.746  0.269  0.746  1.0
  Se  Se11  1  0.746  0.746  0.269  1.0
  Se  Se12  1  0.269  0.746  0.746  1.0
  Se  Se13  1  0.741  0.741  0.741  1.0
[/CIF]
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The material described by TiCr3(CuSe4)2 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ti(1) is bonded to six equivalent Se(1) atoms to form TiSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and edges with six equivalent Cr(1)Se6 octahedra. Cr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form CrSe6 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. Cu(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with three equivalent Ti(1)Se6 octahedra and corners with nine equivalent Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Cr(1), and one Cu(1) atom. In the second Se site, Se(2) is bonded to three equivalent Cr(1) and one Cu(1) atom to form distorted corner-sharing SeCr3Cu trigonal pyramids. is represented by the CIF card [CIF]
data_TiCr3(CuSe4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.287
_cell_length_b   7.287
_cell_length_c   7.287
_cell_angle_alpha   61.910
_cell_angle_beta   61.910
_cell_angle_gamma   61.910
_symmetry_Int_Tables_number   1
_cell_volume   285.278
_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
  Cr  Cr1  1  0.000  0.500  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.500  0.000  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
  Se  Se6  1  0.254  0.731  0.254  1.0
  Se  Se7  1  0.254  0.254  0.731  1.0
  Se  Se8  1  0.731  0.254  0.254  1.0
  Se  Se9  1  0.259  0.259  0.259  1.0
  Se  Se10  1  0.746  0.269  0.746  1.0
  Se  Se11  1  0.746  0.746  0.269  1.0
  Se  Se12  1  0.269  0.746  0.746  1.0
  Se  Se13  1  0.741  0.741  0.741  1.0
[/CIF]
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