The material described by Nb2CrSe4 crystallizes in the monoclinic C2/m space group. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. Cr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form edge-sharing CrSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to three equivalent Nb(1) and one Cr(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent Nb(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Nb2CrSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.535
_cell_length_b   6.390
_cell_length_c   7.083
_cell_angle_alpha   114.848
_cell_angle_beta   104.452
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   139.569
_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
  Nb  Nb0  1  0.257  0.321  0.513  1.0
  Nb  Nb1  1  0.743  0.679  0.487  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.900  0.554  0.799  1.0
  Se  Se4  1  0.364  0.024  0.729  1.0
  Se  Se5  1  0.100  0.446  0.201  1.0
  Se  Se6  1  0.636  0.976  0.271  1.0
[/CIF]
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The material described by Nb2CrSe4 crystallizes in the monoclinic C2/m space group. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. Cr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form edge-sharing CrSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to three equivalent Nb(1) and one Cr(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent Nb(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Nb2CrSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.535
_cell_length_b   6.390
_cell_length_c   7.083
_cell_angle_alpha   114.848
_cell_angle_beta   104.452
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   139.569
_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
  Nb  Nb0  1  0.257  0.321  0.513  1.0
  Nb  Nb1  1  0.743  0.679  0.487  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.900  0.554  0.799  1.0
  Se  Se4  1  0.364  0.024  0.729  1.0
  Se  Se5  1  0.100  0.446  0.201  1.0
  Se  Se6  1  0.636  0.976  0.271  1.0
[/CIF]
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