The crystal structure described by Co3Se4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of face, corner, and edge-sharing CoSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Co site, Co(2) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of face, corner, and edge-sharing CoSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Co(2) and three equivalent Co(1) atoms. In the second Se site, Se(2) is bonded to one Co(2) and three equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing SeCo4 trigonal pyramids. is represented by the CIF card [CIF]
data_Co3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.582
_cell_length_b   6.166
_cell_length_c   6.387
_cell_angle_alpha   118.765
_cell_angle_beta   106.255
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.192
_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
  Co  Co0  1  0.245  0.256  0.490  1.0
  Co  Co1  1  0.500  0.500  1.000  1.0
  Co  Co2  1  0.755  0.744  0.510  1.0
  Se  Se3  1  0.865  0.198  0.729  1.0
  Se  Se4  1  0.135  0.802  0.271  1.0
  Se  Se5  1  0.634  0.302  0.267  1.0
  Se  Se6  1  0.366  0.698  0.733  1.0
[/CIF]
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The crystal structure described by Co3Se4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of face, corner, and edge-sharing CoSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Co site, Co(2) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of face, corner, and edge-sharing CoSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Co(2) and three equivalent Co(1) atoms. In the second Se site, Se(2) is bonded to one Co(2) and three equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing SeCo4 trigonal pyramids. is represented by the CIF card [CIF]
data_Co3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.582
_cell_length_b   6.166
_cell_length_c   6.387
_cell_angle_alpha   118.765
_cell_angle_beta   106.255
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.192
_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
  Co  Co0  1  0.245  0.256  0.490  1.0
  Co  Co1  1  0.500  0.500  1.000  1.0
  Co  Co2  1  0.755  0.744  0.510  1.0
  Se  Se3  1  0.865  0.198  0.729  1.0
  Se  Se4  1  0.135  0.802  0.271  1.0
  Se  Se5  1  0.634  0.302  0.267  1.0
  Se  Se6  1  0.366  0.698  0.733  1.0
[/CIF]
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