The crystal structure described by CuCr2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Cr(1) is bonded to six equivalent Se(1) atoms to form CrSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and edges with six equivalent Cr(1)Se6 octahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with twelve equivalent Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 57°. Se(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_Cr2CuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.332
_cell_length_b   7.332
_cell_length_c   7.332
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   278.762
_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
  Cr  Cr0  1  0.500  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.500  0.000  1.0
  Cr  Cr2  1  0.000  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.000  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
  Se  Se6  1  0.257  0.257  0.257  1.0
  Se  Se7  1  0.743  0.743  0.271  1.0
  Se  Se8  1  0.271  0.743  0.743  1.0
  Se  Se9  1  0.743  0.271  0.743  1.0
  Se  Se10  1  0.729  0.257  0.257  1.0
  Se  Se11  1  0.257  0.729  0.257  1.0
  Se  Se12  1  0.257  0.257  0.729  1.0
  Se  Se13  1  0.743  0.743  0.743  1.0
[/CIF]
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The crystal structure described by CuCr2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Cr(1) is bonded to six equivalent Se(1) atoms to form CrSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and edges with six equivalent Cr(1)Se6 octahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with twelve equivalent Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 57°. Se(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_Cr2CuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.332
_cell_length_b   7.332
_cell_length_c   7.332
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   278.762
_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
  Cr  Cr0  1  0.500  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.500  0.000  1.0
  Cr  Cr2  1  0.000  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.000  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
  Se  Se6  1  0.257  0.257  0.257  1.0
  Se  Se7  1  0.743  0.743  0.271  1.0
  Se  Se8  1  0.271  0.743  0.743  1.0
  Se  Se9  1  0.743  0.271  0.743  1.0
  Se  Se10  1  0.729  0.257  0.257  1.0
  Se  Se11  1  0.257  0.729  0.257  1.0
  Se  Se12  1  0.257  0.257  0.729  1.0
  Se  Se13  1  0.743  0.743  0.743  1.0
[/CIF]
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