The material structure described by MgMn3FeO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are two inequivalent Mn sites. In the first Mn site, Mn(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 MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Fe(1) is bonded to one O(3), 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 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OMgMn2Fe tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Mn(1) and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.868
_cell_length_b   5.835
_cell_length_c   5.868
_cell_angle_alpha   62.228
_cell_angle_beta   59.907
_cell_angle_gamma   62.228
_symmetry_Int_Tables_number   1
_cell_volume   146.546
_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  0.114  0.134  0.114  1.0
  Mn  Mn1  1  0.502  0.508  0.991  1.0
  Mn  Mn2  1  0.499  0.001  0.499  1.0
  Mn  Mn3  1  0.991  0.508  0.502  1.0
  Fe  Fe4  1  0.500  0.509  0.500  1.0
  O  O5  1  0.243  0.291  0.243  1.0
  O  O6  1  0.703  0.274  0.254  1.0
  O  O7  1  0.262  0.721  0.262  1.0
  O  O8  1  0.254  0.274  0.703  1.0
  O  O9  1  0.745  0.732  0.302  1.0
  O  O10  1  0.731  0.304  0.731  1.0
  O  O11  1  0.302  0.732  0.746  1.0
  O  O12  1  0.758  0.709  0.758  1.0
[/CIF]
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The material structure described by MgMn3FeO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are two inequivalent Mn sites. In the first Mn site, Mn(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 MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Fe(1) is bonded to one O(3), 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 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OMgMn2Fe tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Mn(1) and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.868
_cell_length_b   5.835
_cell_length_c   5.868
_cell_angle_alpha   62.228
_cell_angle_beta   59.907
_cell_angle_gamma   62.228
_symmetry_Int_Tables_number   1
_cell_volume   146.546
_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  0.114  0.134  0.114  1.0
  Mn  Mn1  1  0.502  0.508  0.991  1.0
  Mn  Mn2  1  0.499  0.001  0.499  1.0
  Mn  Mn3  1  0.991  0.508  0.502  1.0
  Fe  Fe4  1  0.500  0.509  0.500  1.0
  O  O5  1  0.243  0.291  0.243  1.0
  O  O6  1  0.703  0.274  0.254  1.0
  O  O7  1  0.262  0.721  0.262  1.0
  O  O8  1  0.254  0.274  0.703  1.0
  O  O9  1  0.745  0.732  0.302  1.0
  O  O10  1  0.731  0.304  0.731  1.0
  O  O11  1  0.302  0.732  0.746  1.0
  O  O12  1  0.758  0.709  0.758  1.0
[/CIF]
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