The structure described by Fe3Se4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of face, corner, and edge-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the second Fe site, Fe(2) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of distorted face, corner, and edge-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Fe(1) and three equivalent Fe(2) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Fe(1) and three equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.343
_cell_length_b   6.343
_cell_length_c   6.082
_cell_angle_alpha   64.516
_cell_angle_beta   64.516
_cell_angle_gamma   31.575
_symmetry_Int_Tables_number   1
_cell_volume   114.624
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.261  0.261  0.690  1.0
  Fe  Fe2  1  0.739  0.739  0.310  1.0
  Se  Se3  1  0.365  0.365  0.978  1.0
  Se  Se4  1  0.635  0.635  0.022  1.0
  Se  Se5  1  0.105  0.105  0.560  1.0
  Se  Se6  1  0.895  0.895  0.440  1.0
[/CIF]
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The structure described by Fe3Se4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of face, corner, and edge-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the second Fe site, Fe(2) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of distorted face, corner, and edge-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Fe(1) and three equivalent Fe(2) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Fe(1) and three equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.343
_cell_length_b   6.343
_cell_length_c   6.082
_cell_angle_alpha   64.516
_cell_angle_beta   64.516
_cell_angle_gamma   31.575
_symmetry_Int_Tables_number   1
_cell_volume   114.624
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.261  0.261  0.690  1.0
  Fe  Fe2  1  0.739  0.739  0.310  1.0
  Se  Se3  1  0.365  0.365  0.978  1.0
  Se  Se4  1  0.635  0.635  0.022  1.0
  Se  Se5  1  0.105  0.105  0.560  1.0
  Se  Se6  1  0.895  0.895  0.440  1.0
[/CIF]
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