The material structure described by FeV2Se4 crystallizes in the monoclinic Cm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form edge-sharing VSe6 octahedra. In the second V site, V(2) is bonded in a 6-coordinate geometry to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms. Fe(1) is bonded in a 6-coordinate geometry to one Se(1), one Se(3), two equivalent Se(2), and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one V(1), two equivalent V(2), and one Fe(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one V(1), one V(2), and two equivalent Fe(1) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(2), and one Fe(1) atom. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one V(2), two equivalent V(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2FeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.885
_cell_length_b   6.885
_cell_length_c   6.277
_cell_angle_alpha   63.568
_cell_angle_beta   63.568
_cell_angle_gamma   28.795
_symmetry_Int_Tables_number   1
_cell_volume   127.286
_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  1.000  1.000  0.997  1.0
  V  V1  1  0.250  0.250  0.685  1.0
  Fe  Fe2  1  0.748  0.748  0.320  1.0
  Se  Se3  1  0.890  0.890  0.454  1.0
  Se  Se4  1  0.111  0.111  0.544  1.0
  Se  Se5  1  0.639  0.639  0.021  1.0
  Se  Se6  1  0.362  0.362  0.978  1.0
[/CIF]
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The material structure described by FeV2Se4 crystallizes in the monoclinic Cm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one Se(1), one Se(2), two equivalent Se(3), and two equivalent Se(4) atoms to form edge-sharing VSe6 octahedra. In the second V site, V(2) is bonded in a 6-coordinate geometry to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms. Fe(1) is bonded in a 6-coordinate geometry to one Se(1), one Se(3), two equivalent Se(2), and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one V(1), two equivalent V(2), and one Fe(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one V(1), one V(2), and two equivalent Fe(1) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(2), and one Fe(1) atom. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one V(2), two equivalent V(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2FeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.885
_cell_length_b   6.885
_cell_length_c   6.277
_cell_angle_alpha   63.568
_cell_angle_beta   63.568
_cell_angle_gamma   28.795
_symmetry_Int_Tables_number   1
_cell_volume   127.286
_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  1.000  1.000  0.997  1.0
  V  V1  1  0.250  0.250  0.685  1.0
  Fe  Fe2  1  0.748  0.748  0.320  1.0
  Se  Se3  1  0.890  0.890  0.454  1.0
  Se  Se4  1  0.111  0.111  0.544  1.0
  Se  Se5  1  0.639  0.639  0.021  1.0
  Se  Se6  1  0.362  0.362  0.978  1.0
[/CIF]
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