The material structure described by CoPSe is Spinel-like structured and crystallizes in the cubic P2_13 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 twelve equivalent Co(1)P3Se3 octahedra, corners with three equivalent P(1)Co3Se tetrahedra, and corners with three equivalent Se(1)Co3P tetrahedra. The corner-sharing octahedral tilt angles range from 63-64°. 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 six equivalent P(1)Co3Se tetrahedra, and corners with nine equivalent Se(1)Co3P tetrahedra. The corner-sharing octahedral tilt angles are 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 are 80°. is represented by the CIF card [CIF]
data_CoPSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.608
_cell_length_b   5.608
_cell_length_c   5.608
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.374
_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
  Co  Co0  1  0.489  0.511  0.011  1.0
  Co  Co1  1  0.511  0.011  0.489  1.0
  Co  Co2  1  0.011  0.489  0.511  1.0
  Co  Co3  1  0.989  0.989  0.989  1.0
  P  P4  1  0.880  0.120  0.620  1.0
  P  P5  1  0.120  0.620  0.880  1.0
  P  P6  1  0.620  0.880  0.120  1.0
  P  P7  1  0.380  0.380  0.380  1.0
  Se  Se8  1  0.120  0.880  0.380  1.0
  Se  Se9  1  0.880  0.380  0.120  1.0
  Se  Se10  1  0.380  0.120  0.880  1.0
  Se  Se11  1  0.620  0.620  0.620  1.0
[/CIF]
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The material structure described by CoPSe is Spinel-like structured and crystallizes in the cubic P2_13 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 twelve equivalent Co(1)P3Se3 octahedra, corners with three equivalent P(1)Co3Se tetrahedra, and corners with three equivalent Se(1)Co3P tetrahedra. The corner-sharing octahedral tilt angles range from 63-64°. 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 six equivalent P(1)Co3Se tetrahedra, and corners with nine equivalent Se(1)Co3P tetrahedra. The corner-sharing octahedral tilt angles are 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 are 80°. is represented by the CIF card [CIF]
data_CoPSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.608
_cell_length_b   5.608
_cell_length_c   5.608
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.374
_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
  Co  Co0  1  0.489  0.511  0.011  1.0
  Co  Co1  1  0.511  0.011  0.489  1.0
  Co  Co2  1  0.011  0.489  0.511  1.0
  Co  Co3  1  0.989  0.989  0.989  1.0
  P  P4  1  0.880  0.120  0.620  1.0
  P  P5  1  0.120  0.620  0.880  1.0
  P  P6  1  0.620  0.880  0.120  1.0
  P  P7  1  0.380  0.380  0.380  1.0
  Se  Se8  1  0.120  0.880  0.380  1.0
  Se  Se9  1  0.880  0.380  0.120  1.0
  Se  Se10  1  0.380  0.120  0.880  1.0
  Se  Se11  1  0.620  0.620  0.620  1.0
[/CIF]
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