The material described by CoNiSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CoSe6 octahedra that share corners with four equivalent Co(1)Se6 octahedra and corners with eight equivalent Ni(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 62-64°. Ni(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form NiSe6 octahedra that share corners with four equivalent Ni(1)Se6 octahedra and corners with eight equivalent Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 62-65°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Co(1) and two equivalent Ni(1) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoNiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   5.875
_cell_length_c   5.898
_cell_angle_alpha   89.310
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.812
_cell_formula_units_Z   2
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  0.000  0.500  0.500  1.0
  Co  Co1  1  0.500  0.000  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Se  Se4  1  0.620  0.120  0.128  1.0
  Se  Se5  1  0.120  0.380  0.872  1.0
  Se  Se6  1  0.373  0.628  0.381  1.0
  Se  Se7  1  0.873  0.872  0.619  1.0
  Se  Se8  1  0.380  0.880  0.872  1.0
  Se  Se9  1  0.880  0.620  0.128  1.0
  Se  Se10  1  0.627  0.372  0.619  1.0
  Se  Se11  1  0.127  0.128  0.381  1.0
[/CIF]
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The material described by CoNiSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CoSe6 octahedra that share corners with four equivalent Co(1)Se6 octahedra and corners with eight equivalent Ni(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 62-64°. Ni(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form NiSe6 octahedra that share corners with four equivalent Ni(1)Se6 octahedra and corners with eight equivalent Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 62-65°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Co(1) and two equivalent Ni(1) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoNiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   5.875
_cell_length_c   5.898
_cell_angle_alpha   89.310
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.812
_cell_formula_units_Z   2
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  0.000  0.500  0.500  1.0
  Co  Co1  1  0.500  0.000  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Se  Se4  1  0.620  0.120  0.128  1.0
  Se  Se5  1  0.120  0.380  0.872  1.0
  Se  Se6  1  0.373  0.628  0.381  1.0
  Se  Se7  1  0.873  0.872  0.619  1.0
  Se  Se8  1  0.380  0.880  0.872  1.0
  Se  Se9  1  0.880  0.620  0.128  1.0
  Se  Se10  1  0.627  0.372  0.619  1.0
  Se  Se11  1  0.127  0.128  0.381  1.0
[/CIF]
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