The material structure described by FeSeO4 crystallizes in the orthorhombic Cmcm space group. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Se(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Se(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SeO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one Se(1) atom. is represented by the CIF card [CIF]
data_FeSeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   5.064
_cell_length_c   6.738
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   112.824
_symmetry_Int_Tables_number   1
_cell_volume   159.191
_cell_formula_units_Z   2
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  1.000  1.000  0.000  1.0
  Fe  Fe1  1  1.000  1.000  0.500  1.0
  O  O2  1  0.713  0.781  0.250  1.0
  O  O3  1  0.781  0.713  0.750  1.0
  O  O4  1  0.219  0.287  0.250  1.0
  O  O5  1  0.287  0.219  0.750  1.0
  O  O6  1  0.243  0.757  0.042  1.0
  O  O7  1  0.243  0.757  0.458  1.0
  O  O8  1  0.757  0.243  0.542  1.0
  O  O9  1  0.757  0.243  0.958  1.0
  Se  Se10  1  0.349  0.651  0.250  1.0
  Se  Se11  1  0.651  0.349  0.750  1.0
[/CIF]
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The material structure described by FeSeO4 crystallizes in the orthorhombic Cmcm space group. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Se(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Se(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SeO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one Se(1) atom. is represented by the CIF card [CIF]
data_FeSeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   5.064
_cell_length_c   6.738
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   112.824
_symmetry_Int_Tables_number   1
_cell_volume   159.191
_cell_formula_units_Z   2
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  1.000  1.000  0.000  1.0
  Fe  Fe1  1  1.000  1.000  0.500  1.0
  O  O2  1  0.713  0.781  0.250  1.0
  O  O3  1  0.781  0.713  0.750  1.0
  O  O4  1  0.219  0.287  0.250  1.0
  O  O5  1  0.287  0.219  0.750  1.0
  O  O6  1  0.243  0.757  0.042  1.0
  O  O7  1  0.243  0.757  0.458  1.0
  O  O8  1  0.757  0.243  0.542  1.0
  O  O9  1  0.757  0.243  0.958  1.0
  Se  Se10  1  0.349  0.651  0.250  1.0
  Se  Se11  1  0.651  0.349  0.750  1.0
[/CIF]
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