The crystal structure described by V(FeSe2)2 crystallizes in the monoclinic Cm space group. V(1) is bonded in a 6-coordinate geometry to one Se(1), one Se(4), two equivalent Se(2), and two equivalent Se(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form edge-sharing FeSe6 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one Se(2), one Se(3), two equivalent Se(1), and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one V(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent V(1), one Fe(2), and two equivalent Fe(1) atoms. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to two equivalent V(1), one Fe(1), and one Fe(2) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one V(1), one Fe(1), and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V(FeSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.683
_cell_length_b   6.683
_cell_length_c   6.134
_cell_angle_alpha   64.330
_cell_angle_beta   64.330
_cell_angle_gamma   29.420
_symmetry_Int_Tables_number   1
_cell_volume   120.316
_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  0.754  0.754  0.183  1.0
  Fe  Fe1  1  0.501  0.501  0.497  1.0
  Fe  Fe2  1  0.243  0.243  0.821  1.0
  Se  Se3  1  0.863  0.863  0.479  1.0
  Se  Se4  1  0.140  0.140  0.525  1.0
  Se  Se5  1  0.394  0.394  0.941  1.0
  Se  Se6  1  0.605  0.605  0.055  1.0
[/CIF]
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The crystal structure described by V(FeSe2)2 crystallizes in the monoclinic Cm space group. V(1) is bonded in a 6-coordinate geometry to one Se(1), one Se(4), two equivalent Se(2), and two equivalent Se(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(3), one Se(4), two equivalent Se(1), and two equivalent Se(2) atoms to form edge-sharing FeSe6 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one Se(2), one Se(3), two equivalent Se(1), and two equivalent Se(4) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one V(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent V(1), one Fe(2), and two equivalent Fe(1) atoms. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to two equivalent V(1), one Fe(1), and one Fe(2) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one V(1), one Fe(1), and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V(FeSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.683
_cell_length_b   6.683
_cell_length_c   6.134
_cell_angle_alpha   64.330
_cell_angle_beta   64.330
_cell_angle_gamma   29.420
_symmetry_Int_Tables_number   1
_cell_volume   120.316
_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  0.754  0.754  0.183  1.0
  Fe  Fe1  1  0.501  0.501  0.497  1.0
  Fe  Fe2  1  0.243  0.243  0.821  1.0
  Se  Se3  1  0.863  0.863  0.479  1.0
  Se  Se4  1  0.140  0.140  0.525  1.0
  Se  Se5  1  0.394  0.394  0.941  1.0
  Se  Se6  1  0.605  0.605  0.055  1.0
[/CIF]
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