The compound described by Li2MnFe3O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Mn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share corners with five equivalent O(2)Li2Fe3 square pyramids and edges with four equivalent O(3)Li2MnFe2 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Fe(1) atoms to form OLi2MnFe2 square pyramids that share corners with five equivalent O(3)Li2MnFe2 square pyramids and edges with four equivalent O(2)Li2Fe3 square pyramids. is represented by the CIF file [CIF]
data_Li2MnFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.911
_cell_length_b   5.911
_cell_length_c   6.002
_cell_angle_alpha   60.073
_cell_angle_beta   60.073
_cell_angle_gamma   59.389
_symmetry_Int_Tables_number   1
_cell_volume   147.777
_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
  Li  Li0  1  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.744  0.247  0.793  1.0
  O  O7  1  0.730  0.730  0.788  1.0
  O  O8  1  0.247  0.744  0.793  1.0
  O  O9  1  0.229  0.229  0.787  1.0
  O  O10  1  0.771  0.771  0.213  1.0
  O  O11  1  0.753  0.256  0.207  1.0
  O  O12  1  0.270  0.270  0.212  1.0
  O  O13  1  0.256  0.753  0.207  1.0
[/CIF]
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The compound described by Li2MnFe3O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Mn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share corners with five equivalent O(2)Li2Fe3 square pyramids and edges with four equivalent O(3)Li2MnFe2 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Fe(1) atoms to form OLi2MnFe2 square pyramids that share corners with five equivalent O(3)Li2MnFe2 square pyramids and edges with four equivalent O(2)Li2Fe3 square pyramids. is represented by the CIF file [CIF]
data_Li2MnFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.911
_cell_length_b   5.911
_cell_length_c   6.002
_cell_angle_alpha   60.073
_cell_angle_beta   60.073
_cell_angle_gamma   59.389
_symmetry_Int_Tables_number   1
_cell_volume   147.777
_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
  Li  Li0  1  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.744  0.247  0.793  1.0
  O  O7  1  0.730  0.730  0.788  1.0
  O  O8  1  0.247  0.744  0.793  1.0
  O  O9  1  0.229  0.229  0.787  1.0
  O  O10  1  0.771  0.771  0.213  1.0
  O  O11  1  0.753  0.256  0.207  1.0
  O  O12  1  0.270  0.270  0.212  1.0
  O  O13  1  0.256  0.753  0.207  1.0
[/CIF]
.