The compound described by Cr3Se4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Cr site, Cr(2) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cr(1) and three equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing SeCr5 trigonal bipyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Cr(1) and three equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.669
_cell_length_b   6.417
_cell_length_c   6.930
_cell_angle_alpha   116.062
_cell_angle_beta   105.349
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.061
_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
  Cr  Cr0  1  0.500  0.500  0.000  1.0
  Cr  Cr1  1  0.238  0.220  0.476  1.0
  Cr  Cr2  1  0.762  0.780  0.524  1.0
  Se  Se3  1  0.865  0.521  0.731  1.0
  Se  Se4  1  0.135  0.479  0.269  1.0
  Se  Se5  1  0.376  0.049  0.752  1.0
  Se  Se6  1  0.624  0.951  0.248  1.0
[/CIF]
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The compound described by Cr3Se4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Cr site, Cr(2) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cr(1) and three equivalent Cr(2) atoms to form a mixture of distorted corner and edge-sharing SeCr5 trigonal bipyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Cr(1) and three equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.669
_cell_length_b   6.417
_cell_length_c   6.930
_cell_angle_alpha   116.062
_cell_angle_beta   105.349
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.061
_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
  Cr  Cr0  1  0.500  0.500  0.000  1.0
  Cr  Cr1  1  0.238  0.220  0.476  1.0
  Cr  Cr2  1  0.762  0.780  0.524  1.0
  Se  Se3  1  0.865  0.521  0.731  1.0
  Se  Se4  1  0.135  0.479  0.269  1.0
  Se  Se5  1  0.376  0.049  0.752  1.0
  Se  Se6  1  0.624  0.951  0.248  1.0
[/CIF]
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