The material structure described by V2CoSe4 crystallizes in the monoclinic C2/m space group. V(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form distorted VSe6 octahedra that share corners with six equivalent Co(1)Se6 octahedra, edges with six equivalent V(1)Se6 octahedra, and  a faceface with one Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. Co(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form CoSe6 octahedra that share corners with twelve equivalent V(1)Se6 octahedra, edges with two equivalent Co(1)Se6 octahedra, and faces with two equivalent V(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent V(1) and one Co(1) atom. In the second Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent V(1) and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_V2CoSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.613
_cell_length_b   6.613
_cell_length_c   6.148
_cell_angle_alpha   64.206
_cell_angle_beta   64.206
_cell_angle_gamma   29.748
_symmetry_Int_Tables_number   1
_cell_volume   119.143
_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
  V  V0  1  0.256  0.256  0.685  1.0
  V  V1  1  0.744  0.744  0.315  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.365  0.365  0.976  1.0
  Se  Se4  1  0.635  0.635  0.024  1.0
  Se  Se5  1  0.103  0.103  0.557  1.0
  Se  Se6  1  0.897  0.897  0.443  1.0
[/CIF]
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The material structure described by V2CoSe4 crystallizes in the monoclinic C2/m space group. V(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form distorted VSe6 octahedra that share corners with six equivalent Co(1)Se6 octahedra, edges with six equivalent V(1)Se6 octahedra, and  a faceface with one Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. Co(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form CoSe6 octahedra that share corners with twelve equivalent V(1)Se6 octahedra, edges with two equivalent Co(1)Se6 octahedra, and faces with two equivalent V(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent V(1) and one Co(1) atom. In the second Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent V(1) and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_V2CoSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.613
_cell_length_b   6.613
_cell_length_c   6.148
_cell_angle_alpha   64.206
_cell_angle_beta   64.206
_cell_angle_gamma   29.748
_symmetry_Int_Tables_number   1
_cell_volume   119.143
_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
  V  V0  1  0.256  0.256  0.685  1.0
  V  V1  1  0.744  0.744  0.315  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.365  0.365  0.976  1.0
  Se  Se4  1  0.635  0.635  0.024  1.0
  Se  Se5  1  0.103  0.103  0.557  1.0
  Se  Se6  1  0.897  0.897  0.443  1.0
[/CIF]
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