The material structure described by MgFe2(CoO2)4 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form distorted MgO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with two equivalent Co(3)O4 tetrahedra, and  an edgeedge with one Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-64°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(7), and one O(8) atom. In the second Co site, Co(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form distorted CoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-67°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-66°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(2), one Co(1), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Co(1), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Co(3), and one Co(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Co(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Co(2) atom. In the seventh O site, O(7) is bonded to one Fe(1), one Co(1), one Co(2), and one Co(4) atom to form a mixture of edge and corner-sharing OFeCo3 tetrahedra. In the eighth O site, O(8) is bonded to one Fe(2), one Co(1), one Co(2), and one Co(4) atom to form a mixture of edge and corner-sharing OFeCo3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.246
_cell_length_b   6.290
_cell_length_c   6.234
_cell_angle_alpha   58.354
_cell_angle_beta   94.298
_cell_angle_gamma   123.125
_symmetry_Int_Tables_number   1
_cell_volume   166.718
_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  0.898  0.255  0.343  1.0
  Fe  Fe1  1  0.503  0.996  0.005  1.0
  Fe  Fe2  1  0.502  0.505  0.491  1.0
  Co  Co3  1  0.410  0.955  0.562  1.0
  Co  Co4  1  0.187  0.248  0.067  1.0
  Co  Co5  1  0.845  0.753  0.902  1.0
  Co  Co6  1  0.983  0.536  0.550  1.0
  O  O7  1  0.735  0.472  0.297  1.0
  O  O8  1  0.732  0.033  0.730  1.0
  O  O9  1  0.718  0.479  0.767  1.0
  O  O10  1  0.254  0.022  0.763  1.0
  O  O11  1  0.771  0.988  0.221  1.0
  O  O12  1  0.289  0.513  0.217  1.0
  O  O13  1  0.287  0.970  0.252  1.0
  O  O14  1  0.281  0.527  0.687  1.0
[/CIF]
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The material structure described by MgFe2(CoO2)4 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form distorted MgO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with two equivalent Co(3)O4 tetrahedra, and  an edgeedge with one Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-64°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, corners with three equivalent Co(3)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(7), and one O(8) atom. In the second Co site, Co(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form distorted CoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-67°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-66°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(2), one Co(1), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Co(1), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Co(3), and one Co(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Co(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Fe(1), one Fe(2), and one Co(2) atom. In the seventh O site, O(7) is bonded to one Fe(1), one Co(1), one Co(2), and one Co(4) atom to form a mixture of edge and corner-sharing OFeCo3 tetrahedra. In the eighth O site, O(8) is bonded to one Fe(2), one Co(1), one Co(2), and one Co(4) atom to form a mixture of edge and corner-sharing OFeCo3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.246
_cell_length_b   6.290
_cell_length_c   6.234
_cell_angle_alpha   58.354
_cell_angle_beta   94.298
_cell_angle_gamma   123.125
_symmetry_Int_Tables_number   1
_cell_volume   166.718
_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  0.898  0.255  0.343  1.0
  Fe  Fe1  1  0.503  0.996  0.005  1.0
  Fe  Fe2  1  0.502  0.505  0.491  1.0
  Co  Co3  1  0.410  0.955  0.562  1.0
  Co  Co4  1  0.187  0.248  0.067  1.0
  Co  Co5  1  0.845  0.753  0.902  1.0
  Co  Co6  1  0.983  0.536  0.550  1.0
  O  O7  1  0.735  0.472  0.297  1.0
  O  O8  1  0.732  0.033  0.730  1.0
  O  O9  1  0.718  0.479  0.767  1.0
  O  O10  1  0.254  0.022  0.763  1.0
  O  O11  1  0.771  0.988  0.221  1.0
  O  O12  1  0.289  0.513  0.217  1.0
  O  O13  1  0.287  0.970  0.252  1.0
  O  O14  1  0.281  0.527  0.687  1.0
[/CIF]
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