The structure described by Cu3SbSe4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent Sb(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Sb(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Sb(1) is bonded to four equivalent Se(1) atoms to form SbSe4 tetrahedra that share corners with four equivalent Cu(2)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded to one Cu(2), two equivalent Cu(1), and one Sb(1) atom to form corner-sharing SeCu3Sb tetrahedra. is represented by the CIF file [CIF]
data_Cu3SbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   5.664
_cell_length_c   6.908
_cell_angle_alpha   114.203
_cell_angle_beta   114.203
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.604
_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
  Cu  Cu0  1  0.750  0.250  0.500  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Sb  Sb3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.132  0.132  0.733  1.0
  Se  Se5  1  0.601  0.601  0.733  1.0
  Se  Se6  1  0.868  0.399  0.267  1.0
  Se  Se7  1  0.399  0.868  0.267  1.0
[/CIF]
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The structure described by Cu3SbSe4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent Sb(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Sb(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Sb(1) is bonded to four equivalent Se(1) atoms to form SbSe4 tetrahedra that share corners with four equivalent Cu(2)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded to one Cu(2), two equivalent Cu(1), and one Sb(1) atom to form corner-sharing SeCu3Sb tetrahedra. is represented by the CIF file [CIF]
data_Cu3SbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   5.664
_cell_length_c   6.908
_cell_angle_alpha   114.203
_cell_angle_beta   114.203
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.604
_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
  Cu  Cu0  1  0.750  0.250  0.500  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Sb  Sb3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.132  0.132  0.733  1.0
  Se  Se5  1  0.601  0.601  0.733  1.0
  Se  Se6  1  0.868  0.399  0.267  1.0
  Se  Se7  1  0.399  0.868  0.267  1.0
[/CIF]
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