The compound described by CuSe2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. Cu(1) is bonded to six equivalent Se(1) atoms to form CuSe6 octahedra that share corners with twelve equivalent Cu(1)Se6 octahedra and corners with six equivalent Se(1)Cu3Se tetrahedra. The corner-sharing octahedral tilt angles are 65°. Se(1) is bonded to three equivalent Cu(1) and one Se(1) atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent Cu(1)Se6 octahedra and corners with fifteen equivalent Se(1)Cu3Se tetrahedra. The corner-sharing octahedral tilt angles are 76°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.134
_cell_length_b   6.134
_cell_length_c   6.134
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.834
_cell_formula_units_Z   4
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
  Cu  Cu0  1  1.000  1.000  1.000  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.500  0.500  1.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Se  Se4  1  0.390  0.390  0.390  1.0
  Se  Se5  1  0.110  0.610  0.890  1.0
  Se  Se6  1  0.890  0.110  0.610  1.0
  Se  Se7  1  0.610  0.890  0.110  1.0
  Se  Se8  1  0.610  0.610  0.610  1.0
  Se  Se9  1  0.890  0.390  0.110  1.0
  Se  Se10  1  0.110  0.890  0.390  1.0
  Se  Se11  1  0.390  0.110  0.890  1.0
[/CIF]
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The compound described by CuSe2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. Cu(1) is bonded to six equivalent Se(1) atoms to form CuSe6 octahedra that share corners with twelve equivalent Cu(1)Se6 octahedra and corners with six equivalent Se(1)Cu3Se tetrahedra. The corner-sharing octahedral tilt angles are 65°. Se(1) is bonded to three equivalent Cu(1) and one Se(1) atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent Cu(1)Se6 octahedra and corners with fifteen equivalent Se(1)Cu3Se tetrahedra. The corner-sharing octahedral tilt angles are 76°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.134
_cell_length_b   6.134
_cell_length_c   6.134
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.834
_cell_formula_units_Z   4
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
  Cu  Cu0  1  1.000  1.000  1.000  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.500  0.500  1.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Se  Se4  1  0.390  0.390  0.390  1.0
  Se  Se5  1  0.110  0.610  0.890  1.0
  Se  Se6  1  0.890  0.110  0.610  1.0
  Se  Se7  1  0.610  0.890  0.110  1.0
  Se  Se8  1  0.610  0.610  0.610  1.0
  Se  Se9  1  0.890  0.390  0.110  1.0
  Se  Se10  1  0.110  0.890  0.390  1.0
  Se  Se11  1  0.390  0.110  0.890  1.0
[/CIF]
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