The material described by MgFe(CoO3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(6), and two equivalent O(5) atoms to form distorted MgO4 trigonal pyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, and corners with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-59°. Fe(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Mg(1)O4 trigonal pyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with four equivalent Mg(1)O4 trigonal pyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), and two equivalent Co(1) atoms to form distorted OMgFeCo2 trigonal pyramids that share corners with two equivalent O(1)MgFeCo2 trigonal pyramids, corners with three equivalent O(6)MgCo3 trigonal pyramids, and  an edgeedge with one O(6)MgCo3 trigonal pyramid. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Fe(1) and one Co(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Co(1) and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(1) and one Co(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(1), and two equivalent Co(2) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Co(2), and two equivalent Co(1) atoms to form OMgCo3 trigonal pyramids that share corners with two equivalent O(6)MgCo3 trigonal pyramids, corners with three equivalent O(1)MgFeCo2 trigonal pyramids, and  an edgeedge with one O(1)MgFeCo2 trigonal pyramid. is represented by the CIF file [CIF]
data_MgFe(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.734
_cell_length_b   3.108
_cell_length_c   6.244
_cell_angle_alpha   90.007
_cell_angle_beta   108.123
_cell_angle_gamma   76.609
_symmetry_Int_Tables_number   1
_cell_volume   120.452
_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
  Mg  Mg0  1  0.857  0.570  0.421  1.0
  Fe  Fe1  1  0.351  0.324  0.324  1.0
  Co  Co2  1  0.005  0.997  0.993  1.0
  Co  Co3  1  0.642  0.679  0.721  1.0
  O  O4  1  0.027  0.487  0.217  1.0
  O  O5  1  0.362  0.819  0.542  1.0
  O  O6  1  0.709  0.146  0.927  1.0
  O  O7  1  0.291  0.854  0.088  1.0
  O  O8  1  0.669  0.165  0.436  1.0
  O  O9  1  0.956  0.521  0.769  1.0
[/CIF]
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The material described by MgFe(CoO3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(6), and two equivalent O(5) atoms to form distorted MgO4 trigonal pyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, and corners with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-59°. Fe(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Mg(1)O4 trigonal pyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with four equivalent Mg(1)O4 trigonal pyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), and two equivalent Co(1) atoms to form distorted OMgFeCo2 trigonal pyramids that share corners with two equivalent O(1)MgFeCo2 trigonal pyramids, corners with three equivalent O(6)MgCo3 trigonal pyramids, and  an edgeedge with one O(6)MgCo3 trigonal pyramid. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Fe(1) and one Co(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Co(1) and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(1) and one Co(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Fe(1), and two equivalent Co(2) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Co(2), and two equivalent Co(1) atoms to form OMgCo3 trigonal pyramids that share corners with two equivalent O(6)MgCo3 trigonal pyramids, corners with three equivalent O(1)MgFeCo2 trigonal pyramids, and  an edgeedge with one O(1)MgFeCo2 trigonal pyramid. is represented by the CIF file [CIF]
data_MgFe(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.734
_cell_length_b   3.108
_cell_length_c   6.244
_cell_angle_alpha   90.007
_cell_angle_beta   108.123
_cell_angle_gamma   76.609
_symmetry_Int_Tables_number   1
_cell_volume   120.452
_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
  Mg  Mg0  1  0.857  0.570  0.421  1.0
  Fe  Fe1  1  0.351  0.324  0.324  1.0
  Co  Co2  1  0.005  0.997  0.993  1.0
  Co  Co3  1  0.642  0.679  0.721  1.0
  O  O4  1  0.027  0.487  0.217  1.0
  O  O5  1  0.362  0.819  0.542  1.0
  O  O6  1  0.709  0.146  0.927  1.0
  O  O7  1  0.291  0.854  0.088  1.0
  O  O8  1  0.669  0.165  0.436  1.0
  O  O9  1  0.956  0.521  0.769  1.0
[/CIF]
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