The compound described by CoPSe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. Co(1) is bonded to three equivalent P(1) and three equivalent Se(1) atoms to form CoP3Se3 octahedra that share corners with ten equivalent Co(1)P3Se3 octahedra, corners with three equivalent P(1)Co3Se tetrahedra, corners with three equivalent Se(1)Co3P tetrahedra, and  an edgeedge with one Co(1)P3Se3 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. P(1) is bonded to three equivalent Co(1) and one Se(1) atom to form PCo3Se tetrahedra that share corners with three equivalent Co(1)P3Se3 octahedra, corners with four equivalent P(1)Co3Se tetrahedra, corners with nine equivalent Se(1)Co3P tetrahedra, and  an edgeedge with one P(1)Co3Se tetrahedra. The corner-sharing octahedral tilt angles range from 76-78°. Se(1) is bonded to three equivalent Co(1) and one P(1) atom to form SeCo3P tetrahedra that share corners with three equivalent Co(1)P3Se3 octahedra, corners with six equivalent Se(1)Co3P tetrahedra, and corners with nine equivalent P(1)Co3Se tetrahedra. The corner-sharing octahedral tilt angles range from 73-81°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoPSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.600
_cell_length_b   5.683
_cell_length_c   11.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   357.497
_cell_formula_units_Z   8
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  0.014  0.179  0.380  1.0
  Co  Co1  1  0.014  0.321  0.880  1.0
  Co  Co2  1  0.486  0.679  0.380  1.0
  Co  Co3  1  0.986  0.821  0.620  1.0
  Co  Co4  1  0.514  0.321  0.620  1.0
  Co  Co5  1  0.486  0.821  0.880  1.0
  Co  Co6  1  0.986  0.679  0.120  1.0
  Co  Co7  1  0.514  0.179  0.120  1.0
  P  P8  1  0.628  0.679  0.564  1.0
  P  P9  1  0.872  0.321  0.064  1.0
  P  P10  1  0.372  0.179  0.936  1.0
  P  P11  1  0.128  0.821  0.436  1.0
  P  P12  1  0.128  0.679  0.936  1.0
  P  P13  1  0.628  0.821  0.064  1.0
  P  P14  1  0.872  0.179  0.564  1.0
  P  P15  1  0.372  0.321  0.436  1.0
  Se  Se16  1  0.119  0.070  0.177  1.0
  Se  Se17  1  0.619  0.430  0.823  1.0
  Se  Se18  1  0.881  0.570  0.323  1.0
  Se  Se19  1  0.381  0.930  0.677  1.0
  Se  Se20  1  0.881  0.930  0.823  1.0
  Se  Se21  1  0.381  0.570  0.177  1.0
  Se  Se22  1  0.119  0.430  0.677  1.0
  Se  Se23  1  0.619  0.070  0.323  1.0
[/CIF]
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The compound described by CoPSe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. Co(1) is bonded to three equivalent P(1) and three equivalent Se(1) atoms to form CoP3Se3 octahedra that share corners with ten equivalent Co(1)P3Se3 octahedra, corners with three equivalent P(1)Co3Se tetrahedra, corners with three equivalent Se(1)Co3P tetrahedra, and  an edgeedge with one Co(1)P3Se3 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. P(1) is bonded to three equivalent Co(1) and one Se(1) atom to form PCo3Se tetrahedra that share corners with three equivalent Co(1)P3Se3 octahedra, corners with four equivalent P(1)Co3Se tetrahedra, corners with nine equivalent Se(1)Co3P tetrahedra, and  an edgeedge with one P(1)Co3Se tetrahedra. The corner-sharing octahedral tilt angles range from 76-78°. Se(1) is bonded to three equivalent Co(1) and one P(1) atom to form SeCo3P tetrahedra that share corners with three equivalent Co(1)P3Se3 octahedra, corners with six equivalent Se(1)Co3P tetrahedra, and corners with nine equivalent P(1)Co3Se tetrahedra. The corner-sharing octahedral tilt angles range from 73-81°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoPSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.600
_cell_length_b   5.683
_cell_length_c   11.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   357.497
_cell_formula_units_Z   8
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  0.014  0.179  0.380  1.0
  Co  Co1  1  0.014  0.321  0.880  1.0
  Co  Co2  1  0.486  0.679  0.380  1.0
  Co  Co3  1  0.986  0.821  0.620  1.0
  Co  Co4  1  0.514  0.321  0.620  1.0
  Co  Co5  1  0.486  0.821  0.880  1.0
  Co  Co6  1  0.986  0.679  0.120  1.0
  Co  Co7  1  0.514  0.179  0.120  1.0
  P  P8  1  0.628  0.679  0.564  1.0
  P  P9  1  0.872  0.321  0.064  1.0
  P  P10  1  0.372  0.179  0.936  1.0
  P  P11  1  0.128  0.821  0.436  1.0
  P  P12  1  0.128  0.679  0.936  1.0
  P  P13  1  0.628  0.821  0.064  1.0
  P  P14  1  0.872  0.179  0.564  1.0
  P  P15  1  0.372  0.321  0.436  1.0
  Se  Se16  1  0.119  0.070  0.177  1.0
  Se  Se17  1  0.619  0.430  0.823  1.0
  Se  Se18  1  0.881  0.570  0.323  1.0
  Se  Se19  1  0.381  0.930  0.677  1.0
  Se  Se20  1  0.881  0.930  0.823  1.0
  Se  Se21  1  0.381  0.570  0.177  1.0
  Se  Se22  1  0.119  0.430  0.677  1.0
  Se  Se23  1  0.619  0.070  0.323  1.0
[/CIF]
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