The material described by MgFeO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Mg site, Mg(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted corner-sharing MgO4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(2) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_MgFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.976
_cell_length_b   8.430
_cell_length_c   8.520
_cell_angle_alpha   85.450
_cell_angle_beta   80.146
_cell_angle_gamma   79.823
_symmetry_Int_Tables_number   1
_cell_volume   207.008
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.577  0.927  0.283  1.0
  Mg  Mg1  1  0.423  0.073  0.717  1.0
  Mg  Mg2  1  0.203  0.283  0.379  1.0
  Mg  Mg3  1  0.797  0.717  0.621  1.0
  Fe  Fe4  1  0.179  0.806  0.946  1.0
  Fe  Fe5  1  0.407  0.612  0.298  1.0
  Fe  Fe6  1  0.593  0.388  0.702  1.0
  Fe  Fe7  1  0.821  0.194  0.054  1.0
  O  O8  1  0.416  0.234  0.901  1.0
  O  O9  1  0.200  0.566  0.667  1.0
  O  O10  1  0.800  0.434  0.333  1.0
  O  O11  1  0.584  0.766  0.099  1.0
  O  O12  1  0.805  0.894  0.776  1.0
  O  O13  1  0.953  0.792  0.397  1.0
  O  O14  1  0.195  0.106  0.224  1.0
  O  O15  1  0.047  0.208  0.603  1.0
[/CIF]
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The material described by MgFeO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Mg site, Mg(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted corner-sharing MgO4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(2) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_MgFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.976
_cell_length_b   8.430
_cell_length_c   8.520
_cell_angle_alpha   85.450
_cell_angle_beta   80.146
_cell_angle_gamma   79.823
_symmetry_Int_Tables_number   1
_cell_volume   207.008
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.577  0.927  0.283  1.0
  Mg  Mg1  1  0.423  0.073  0.717  1.0
  Mg  Mg2  1  0.203  0.283  0.379  1.0
  Mg  Mg3  1  0.797  0.717  0.621  1.0
  Fe  Fe4  1  0.179  0.806  0.946  1.0
  Fe  Fe5  1  0.407  0.612  0.298  1.0
  Fe  Fe6  1  0.593  0.388  0.702  1.0
  Fe  Fe7  1  0.821  0.194  0.054  1.0
  O  O8  1  0.416  0.234  0.901  1.0
  O  O9  1  0.200  0.566  0.667  1.0
  O  O10  1  0.800  0.434  0.333  1.0
  O  O11  1  0.584  0.766  0.099  1.0
  O  O12  1  0.805  0.894  0.776  1.0
  O  O13  1  0.953  0.792  0.397  1.0
  O  O14  1  0.195  0.106  0.224  1.0
  O  O15  1  0.047  0.208  0.603  1.0
[/CIF]
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