The material described by Li2MnFeO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 4-5°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 4-5°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Fe(1) atom to form OLi3Mn2Fe octahedra that share corners with six equivalent O(1)Li3Mn2Fe octahedra, edges with four equivalent O(1)Li3Mn2Fe octahedra, and edges with eight equivalent O(2)Li3MnFe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Fe(1) atoms to form OLi3MnFe2 octahedra that share corners with six equivalent O(2)Li3MnFe2 octahedra, edges with four equivalent O(2)Li3MnFe2 octahedra, and edges with eight equivalent O(1)Li3Mn2Fe octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2MnFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.042
_cell_length_b   5.101
_cell_length_c   5.141
_cell_angle_alpha   72.427
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   76.049
_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  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.000  0.748  0.737  1.0
  O  O5  1  0.500  0.250  0.721  1.0
  O  O6  1  0.000  0.252  0.263  1.0
  O  O7  1  0.500  0.750  0.279  1.0
[/CIF]
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The material described by Li2MnFeO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 4-5°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 4-5°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Fe(1) atom to form OLi3Mn2Fe octahedra that share corners with six equivalent O(1)Li3Mn2Fe octahedra, edges with four equivalent O(1)Li3Mn2Fe octahedra, and edges with eight equivalent O(2)Li3MnFe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Fe(1) atoms to form OLi3MnFe2 octahedra that share corners with six equivalent O(2)Li3MnFe2 octahedra, edges with four equivalent O(2)Li3MnFe2 octahedra, and edges with eight equivalent O(1)Li3Mn2Fe octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2MnFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.042
_cell_length_b   5.101
_cell_length_c   5.141
_cell_angle_alpha   72.427
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   76.049
_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  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.000  0.748  0.737  1.0
  O  O5  1  0.500  0.250  0.721  1.0
  O  O6  1  0.000  0.252  0.263  1.0
  O  O7  1  0.500  0.750  0.279  1.0
[/CIF]
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