The crystal structure described by Li2MnFeO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Mn(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Fe(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Li(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 0-9°. There are six 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 O(1,1)Li3Mn2Fe octahedra; edges with four equivalent O(1)Li3Mn2Fe octahedra; and edges with eight O(2,2)Li3MnFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. 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 O(1,1,1,1)Li3Mn2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third 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 O(1,1)Li3Mn2Fe octahedra; edges with four equivalent O(1)Li3Mn2Fe octahedra; and edges with eight O(2,2)Li3MnFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth 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 O(1,1)Li3Mn2Fe octahedra; edges with four equivalent O(1)Li3Mn2Fe octahedra; and edges with eight O(2,2)Li3MnFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth 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 O(2,2)Li3MnFe2 octahedra; edges with four equivalent O(2)Li3MnFe2 octahedra; and edges with eight O(1,1,1,1)Li3Mn2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth 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 O(1,1)Li3Mn2Fe octahedra; edges with four equivalent O(1)Li3Mn2Fe octahedra; and edges with eight O(2,2)Li3MnFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF card [CIF]
data_Li2MnFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.229
_cell_length_c   5.229
_cell_angle_alpha   133.216
_cell_angle_beta   133.216
_cell_angle_gamma   68.315
_symmetry_Int_Tables_number   1
_cell_volume   74.584
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.517  0.017  0.500  1.0
  O  O5  1  0.232  0.232  0.000  1.0
  O  O6  1  0.983  0.483  0.500  1.0
  O  O7  1  0.768  0.768  0.000  1.0
[/CIF]
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The crystal structure described by Li2MnFeO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Mn(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Fe(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Li(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 0-9°. There are six 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 O(1,1)Li3Mn2Fe octahedra; edges with four equivalent O(1)Li3Mn2Fe octahedra; and edges with eight O(2,2)Li3MnFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. 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 O(1,1,1,1)Li3Mn2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third 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 O(1,1)Li3Mn2Fe octahedra; edges with four equivalent O(1)Li3Mn2Fe octahedra; and edges with eight O(2,2)Li3MnFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth 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 O(1,1)Li3Mn2Fe octahedra; edges with four equivalent O(1)Li3Mn2Fe octahedra; and edges with eight O(2,2)Li3MnFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth 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 O(2,2)Li3MnFe2 octahedra; edges with four equivalent O(2)Li3MnFe2 octahedra; and edges with eight O(1,1,1,1)Li3Mn2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixth 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 O(1,1)Li3Mn2Fe octahedra; edges with four equivalent O(1)Li3Mn2Fe octahedra; and edges with eight O(2,2)Li3MnFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF card [CIF]
data_Li2MnFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.229
_cell_length_c   5.229
_cell_angle_alpha   133.216
_cell_angle_beta   133.216
_cell_angle_gamma   68.315
_symmetry_Int_Tables_number   1
_cell_volume   74.584
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.517  0.017  0.500  1.0
  O  O5  1  0.232  0.232  0.000  1.0
  O  O6  1  0.983  0.483  0.500  1.0
  O  O7  1  0.768  0.768  0.000  1.0
[/CIF]
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