The material described by Mn3Fe3O8 is Spinel-like structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form MnO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mn(1), one Fe(1), and one Fe(2) atom to form distorted OMn2Fe2 trigonal pyramids that share corners with four equivalent O(2)Mn2Fe2 tetrahedra,  a cornercorner with one O(1)Mn2Fe2 trigonal pyramid, corners with five equivalent O(4)Mn3Fe trigonal pyramids, and  an edgeedge with one O(1)Mn2Fe2 trigonal pyramid. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), and two equivalent Fe(1) atoms to form distorted OMn2Fe2 tetrahedra that share  a cornercorner with one O(2)Mn2Fe2 tetrahedra, corners with two equivalent O(4)Mn3Fe trigonal pyramids, corners with four equivalent O(1)Mn2Fe2 trigonal pyramids,  an edgeedge with one O(2)Mn2Fe2 tetrahedra, and edges with two equivalent O(4)Mn3Fe trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Fe(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Mn(2), two equivalent Mn(1), and one Fe(1) atom to form distorted OMn3Fe trigonal pyramids that share corners with two equivalent O(2)Mn2Fe2 tetrahedra,  a cornercorner with one O(4)Mn3Fe trigonal pyramid, corners with five equivalent O(1)Mn2Fe2 trigonal pyramids, edges with two equivalent O(2)Mn2Fe2 tetrahedra, and  an edgeedge with one O(4)Mn3Fe trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.976
_cell_length_b   5.976
_cell_length_c   5.976
_cell_angle_alpha   118.597
_cell_angle_beta   117.247
_cell_angle_gamma   93.642
_symmetry_Int_Tables_number   1
_cell_volume   155.314
_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
  Mn  Mn0  1  0.627  0.375  0.251  1.0
  Mn  Mn1  1  0.005  0.005  0.000  1.0
  Mn  Mn2  1  0.124  0.375  0.749  1.0
  Fe  Fe3  1  0.624  0.874  0.250  1.0
  Fe  Fe4  1  0.249  0.749  0.500  1.0
  Fe  Fe5  1  0.624  0.375  0.750  1.0
  O  O6  1  0.387  0.616  0.229  1.0
  O  O7  1  0.422  0.138  0.284  1.0
  O  O8  1  0.831  0.613  0.218  1.0
  O  O9  1  0.854  0.138  0.716  1.0
  O  O10  1  0.861  0.130  0.269  1.0
  O  O11  1  0.387  0.157  0.771  1.0
  O  O12  1  0.861  0.591  0.731  1.0
  O  O13  1  0.395  0.613  0.782  1.0
[/CIF]
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The material described by Mn3Fe3O8 is Spinel-like structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form MnO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Mn(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mn(1), one Fe(1), and one Fe(2) atom to form distorted OMn2Fe2 trigonal pyramids that share corners with four equivalent O(2)Mn2Fe2 tetrahedra,  a cornercorner with one O(1)Mn2Fe2 trigonal pyramid, corners with five equivalent O(4)Mn3Fe trigonal pyramids, and  an edgeedge with one O(1)Mn2Fe2 trigonal pyramid. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), and two equivalent Fe(1) atoms to form distorted OMn2Fe2 tetrahedra that share  a cornercorner with one O(2)Mn2Fe2 tetrahedra, corners with two equivalent O(4)Mn3Fe trigonal pyramids, corners with four equivalent O(1)Mn2Fe2 trigonal pyramids,  an edgeedge with one O(2)Mn2Fe2 tetrahedra, and edges with two equivalent O(4)Mn3Fe trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Fe(2), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Mn(2), two equivalent Mn(1), and one Fe(1) atom to form distorted OMn3Fe trigonal pyramids that share corners with two equivalent O(2)Mn2Fe2 tetrahedra,  a cornercorner with one O(4)Mn3Fe trigonal pyramid, corners with five equivalent O(1)Mn2Fe2 trigonal pyramids, edges with two equivalent O(2)Mn2Fe2 tetrahedra, and  an edgeedge with one O(4)Mn3Fe trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.976
_cell_length_b   5.976
_cell_length_c   5.976
_cell_angle_alpha   118.597
_cell_angle_beta   117.247
_cell_angle_gamma   93.642
_symmetry_Int_Tables_number   1
_cell_volume   155.314
_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
  Mn  Mn0  1  0.627  0.375  0.251  1.0
  Mn  Mn1  1  0.005  0.005  0.000  1.0
  Mn  Mn2  1  0.124  0.375  0.749  1.0
  Fe  Fe3  1  0.624  0.874  0.250  1.0
  Fe  Fe4  1  0.249  0.749  0.500  1.0
  Fe  Fe5  1  0.624  0.375  0.750  1.0
  O  O6  1  0.387  0.616  0.229  1.0
  O  O7  1  0.422  0.138  0.284  1.0
  O  O8  1  0.831  0.613  0.218  1.0
  O  O9  1  0.854  0.138  0.716  1.0
  O  O10  1  0.861  0.130  0.269  1.0
  O  O11  1  0.387  0.157  0.771  1.0
  O  O12  1  0.861  0.591  0.731  1.0
  O  O13  1  0.395  0.613  0.782  1.0
[/CIF]
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