The material described by LiMn3(FeO4)2 is Spinel-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. Mn(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)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. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and edges with six equivalent Mn(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one Fe(1) atom to form distorted OLiMn2Fe trigonal pyramids that share corners with two equivalent O(1)LiMn2Fe trigonal pyramids, corners with seven equivalent O(3)Mn2Fe2 trigonal pyramids, and edges with two equivalent O(1)LiMn2Fe trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. In the third O site, O(3) 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 two equivalent O(3)Mn2Fe2 trigonal pyramids, corners with seven equivalent O(1)LiMn2Fe trigonal pyramids, and edges with two equivalent O(3)Mn2Fe2 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mn(1) and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiMn3(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.001
_cell_length_b   6.001
_cell_length_c   6.001
_cell_angle_alpha   60.679
_cell_angle_beta   60.679
_cell_angle_gamma   60.679
_symmetry_Int_Tables_number   1
_cell_volume   155.119
_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  0.877  0.877  0.877  1.0
  Mn  Mn1  1  0.506  0.506  0.989  1.0
  Mn  Mn2  1  0.989  0.506  0.506  1.0
  Mn  Mn3  1  0.506  0.989  0.506  1.0
  Fe  Fe4  1  0.503  0.503  0.503  1.0
  Fe  Fe5  1  0.121  0.121  0.121  1.0
  O  O6  1  0.294  0.738  0.738  1.0
  O  O7  1  0.749  0.749  0.749  1.0
  O  O8  1  0.738  0.294  0.738  1.0
  O  O9  1  0.738  0.738  0.294  1.0
  O  O10  1  0.256  0.256  0.719  1.0
  O  O11  1  0.256  0.719  0.256  1.0
  O  O12  1  0.719  0.256  0.256  1.0
  O  O13  1  0.247  0.247  0.247  1.0
[/CIF]
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The material described by LiMn3(FeO4)2 is Spinel-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. Mn(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)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. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and edges with six equivalent Mn(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one Fe(1) atom to form distorted OLiMn2Fe trigonal pyramids that share corners with two equivalent O(1)LiMn2Fe trigonal pyramids, corners with seven equivalent O(3)Mn2Fe2 trigonal pyramids, and edges with two equivalent O(1)LiMn2Fe trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. In the third O site, O(3) 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 two equivalent O(3)Mn2Fe2 trigonal pyramids, corners with seven equivalent O(1)LiMn2Fe trigonal pyramids, and edges with two equivalent O(3)Mn2Fe2 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mn(1) and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiMn3(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.001
_cell_length_b   6.001
_cell_length_c   6.001
_cell_angle_alpha   60.679
_cell_angle_beta   60.679
_cell_angle_gamma   60.679
_symmetry_Int_Tables_number   1
_cell_volume   155.119
_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  0.877  0.877  0.877  1.0
  Mn  Mn1  1  0.506  0.506  0.989  1.0
  Mn  Mn2  1  0.989  0.506  0.506  1.0
  Mn  Mn3  1  0.506  0.989  0.506  1.0
  Fe  Fe4  1  0.503  0.503  0.503  1.0
  Fe  Fe5  1  0.121  0.121  0.121  1.0
  O  O6  1  0.294  0.738  0.738  1.0
  O  O7  1  0.749  0.749  0.749  1.0
  O  O8  1  0.738  0.294  0.738  1.0
  O  O9  1  0.738  0.738  0.294  1.0
  O  O10  1  0.256  0.256  0.719  1.0
  O  O11  1  0.256  0.719  0.256  1.0
  O  O12  1  0.719  0.256  0.256  1.0
  O  O13  1  0.247  0.247  0.247  1.0
[/CIF]
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