The compound described by MgFeO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 pentagonal pyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Fe(2)O6 octahedra, edges with three equivalent Mg(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the second Mg site, Mg(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 pentagonal pyramids, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-63°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Mg(2)O6 octahedra, corners with three equivalent Mg(1)O6 pentagonal pyramids, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 40-50°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent Mg(2)O6 octahedra, corners with six equivalent Mg(1)O6 pentagonal pyramids, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OMg2Fe2 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OMg2Fe2 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OMg2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_MgFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.082
_cell_length_b   5.092
_cell_length_c   5.475
_cell_angle_alpha   117.474
_cell_angle_beta   90.197
_cell_angle_gamma   119.920
_symmetry_Int_Tables_number   1
_cell_volume   103.801
_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  0.346  0.692  0.035  1.0
  Fe  Fe1  1  0.651  0.301  0.952  1.0
  Mg  Mg2  1  0.142  0.282  0.424  1.0
  Mg  Mg3  1  0.858  0.718  0.575  1.0
  O  O4  1  0.712  0.168  0.242  1.0
  O  O5  1  0.956  0.221  0.766  1.0
  O  O6  1  0.545  0.499  0.763  1.0
  O  O7  1  0.455  0.526  0.240  1.0
  O  O8  1  0.071  0.786  0.242  1.0
  O  O9  1  0.264  0.806  0.761  1.0
[/CIF]
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The compound described by MgFeO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 pentagonal pyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Fe(2)O6 octahedra, edges with three equivalent Mg(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the second Mg site, Mg(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MgO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Mg(1)O6 pentagonal pyramids, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-63°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Mg(2)O6 octahedra, corners with three equivalent Mg(1)O6 pentagonal pyramids, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 40-50°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent Mg(2)O6 octahedra, corners with six equivalent Mg(1)O6 pentagonal pyramids, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OMg2Fe2 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OMg2Fe2 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mg(2), one Fe(1), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing OMg2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_MgFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.082
_cell_length_b   5.092
_cell_length_c   5.475
_cell_angle_alpha   117.474
_cell_angle_beta   90.197
_cell_angle_gamma   119.920
_symmetry_Int_Tables_number   1
_cell_volume   103.801
_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  0.346  0.692  0.035  1.0
  Fe  Fe1  1  0.651  0.301  0.952  1.0
  Mg  Mg2  1  0.142  0.282  0.424  1.0
  Mg  Mg3  1  0.858  0.718  0.575  1.0
  O  O4  1  0.712  0.168  0.242  1.0
  O  O5  1  0.956  0.221  0.766  1.0
  O  O6  1  0.545  0.499  0.763  1.0
  O  O7  1  0.455  0.526  0.240  1.0
  O  O8  1  0.071  0.786  0.242  1.0
  O  O9  1  0.264  0.806  0.761  1.0
[/CIF]
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