The material described by MgFeO3 is Ilmenite structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with nine equivalent Mg(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.993
_cell_length_b   5.067
_cell_length_c   5.406
_cell_angle_alpha   62.403
_cell_angle_beta   89.348
_cell_angle_gamma   62.758
_symmetry_Int_Tables_number   1
_cell_volume   104.215
_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  0.653  0.699  0.960  1.0
  Fe  Fe1  1  0.347  0.301  0.039  1.0
  Mg  Mg2  1  0.857  0.283  0.575  1.0
  Mg  Mg3  1  0.143  0.717  0.425  1.0
  O  O4  1  0.266  0.190  0.765  1.0
  O  O5  1  0.075  0.202  0.247  1.0
  O  O6  1  0.458  0.482  0.237  1.0
  O  O7  1  0.542  0.518  0.763  1.0
  O  O8  1  0.925  0.798  0.753  1.0
  O  O9  1  0.734  0.810  0.234  1.0
[/CIF]
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The material described by MgFeO3 is Ilmenite structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with nine equivalent Mg(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.993
_cell_length_b   5.067
_cell_length_c   5.406
_cell_angle_alpha   62.403
_cell_angle_beta   89.348
_cell_angle_gamma   62.758
_symmetry_Int_Tables_number   1
_cell_volume   104.215
_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  0.653  0.699  0.960  1.0
  Fe  Fe1  1  0.347  0.301  0.039  1.0
  Mg  Mg2  1  0.857  0.283  0.575  1.0
  Mg  Mg3  1  0.143  0.717  0.425  1.0
  O  O4  1  0.266  0.190  0.765  1.0
  O  O5  1  0.075  0.202  0.247  1.0
  O  O6  1  0.458  0.482  0.237  1.0
  O  O7  1  0.542  0.518  0.763  1.0
  O  O8  1  0.925  0.798  0.753  1.0
  O  O9  1  0.734  0.810  0.234  1.0
[/CIF]
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