The material described by CuSe is Covellite structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to three equivalent Se(1) atoms. In the second Cu site, Cu(2) is bonded to one Se(1) and three equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with three equivalent Se(2)Cu3Se tetrahedra and corners with seven equivalent Cu(2)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded to three equivalent Cu(2) and one Se(2) atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent Cu(2)Se4 tetrahedra, corners with six equivalent Se(2)Cu3Se tetrahedra, and corners with three equivalent Se(1)Cu5 trigonal bipyramids. In the second Se site, Se(1) is bonded to two equivalent Cu(2) and three equivalent Cu(1) atoms to form SeCu5 trigonal bipyramids that share corners with six equivalent Se(2)Cu3Se tetrahedra and corners with six equivalent Se(1)Cu5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.021
_cell_length_b   4.021
_cell_length_c   17.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   244.806
_cell_formula_units_Z   6
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  0.333  0.667  0.750  1.0
  Cu  Cu1  1  0.667  0.333  0.250  1.0
  Cu  Cu2  1  0.333  0.667  0.108  1.0
  Cu  Cu3  1  0.667  0.333  0.608  1.0
  Cu  Cu4  1  0.667  0.333  0.892  1.0
  Cu  Cu5  1  0.333  0.667  0.392  1.0
  Se  Se6  1  0.333  0.667  0.250  1.0
  Se  Se7  1  0.667  0.333  0.750  1.0
  Se  Se8  1  0.000  0.000  0.069  1.0
  Se  Se9  1  0.000  0.000  0.569  1.0
  Se  Se10  1  0.000  0.000  0.931  1.0
  Se  Se11  1  0.000  0.000  0.431  1.0
[/CIF]
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The material described by CuSe is Covellite structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to three equivalent Se(1) atoms. In the second Cu site, Cu(2) is bonded to one Se(1) and three equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with three equivalent Se(2)Cu3Se tetrahedra and corners with seven equivalent Cu(2)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded to three equivalent Cu(2) and one Se(2) atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent Cu(2)Se4 tetrahedra, corners with six equivalent Se(2)Cu3Se tetrahedra, and corners with three equivalent Se(1)Cu5 trigonal bipyramids. In the second Se site, Se(1) is bonded to two equivalent Cu(2) and three equivalent Cu(1) atoms to form SeCu5 trigonal bipyramids that share corners with six equivalent Se(2)Cu3Se tetrahedra and corners with six equivalent Se(1)Cu5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.021
_cell_length_b   4.021
_cell_length_c   17.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   244.806
_cell_formula_units_Z   6
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  0.333  0.667  0.750  1.0
  Cu  Cu1  1  0.667  0.333  0.250  1.0
  Cu  Cu2  1  0.333  0.667  0.108  1.0
  Cu  Cu3  1  0.667  0.333  0.608  1.0
  Cu  Cu4  1  0.667  0.333  0.892  1.0
  Cu  Cu5  1  0.333  0.667  0.392  1.0
  Se  Se6  1  0.333  0.667  0.250  1.0
  Se  Se7  1  0.667  0.333  0.750  1.0
  Se  Se8  1  0.000  0.000  0.069  1.0
  Se  Se9  1  0.000  0.000  0.569  1.0
  Se  Se10  1  0.000  0.000  0.931  1.0
  Se  Se11  1  0.000  0.000  0.431  1.0
[/CIF]
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