The material structure described by Li4MnFe5O12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with six equivalent Fe(2)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Fe(2) atoms to form OLi2MnFe2 trigonal bipyramids that share corners with two equivalent O(2)Li2Fe3 trigonal bipyramids, corners with three equivalent O(1)Li2MnFe2 trigonal bipyramids,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and edges with four equivalent O(1)Li2MnFe2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(1)Li2MnFe2 trigonal bipyramids, corners with three equivalent O(2)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(1)Li2MnFe2 trigonal bipyramid, and edges with four equivalent O(2)Li2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Li4MnFe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.864
_cell_length_b   4.864
_cell_length_c   10.058
_cell_angle_alpha   89.929
_cell_angle_beta   89.929
_cell_angle_gamma   119.106
_symmetry_Int_Tables_number   1
_cell_volume   207.866
_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  0.353  0.844  0.250  1.0
  Li  Li1  1  0.156  0.647  0.750  1.0
  Li  Li2  1  0.844  0.353  0.250  1.0
  Li  Li3  1  0.647  0.156  0.750  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.162  0.838  0.500  1.0
  Fe  Fe6  1  0.662  0.338  0.000  1.0
  Fe  Fe7  1  0.338  0.662  0.000  1.0
  Fe  Fe8  1  0.838  0.162  0.500  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.334  0.994  0.896  1.0
  O  O11  1  0.006  0.666  0.104  1.0
  O  O12  1  0.494  0.832  0.603  1.0
  O  O13  1  0.832  0.494  0.603  1.0
  O  O14  1  0.168  0.506  0.397  1.0
  O  O15  1  0.829  0.829  0.398  1.0
  O  O16  1  0.506  0.168  0.397  1.0
  O  O17  1  0.994  0.334  0.896  1.0
  O  O18  1  0.671  0.671  0.896  1.0
  O  O19  1  0.666  0.006  0.104  1.0
  O  O20  1  0.329  0.329  0.104  1.0
  O  O21  1  0.171  0.171  0.602  1.0
[/CIF]
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The material structure described by Li4MnFe5O12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with six equivalent Fe(2)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Fe(2) atoms to form OLi2MnFe2 trigonal bipyramids that share corners with two equivalent O(2)Li2Fe3 trigonal bipyramids, corners with three equivalent O(1)Li2MnFe2 trigonal bipyramids,  an edgeedge with one O(2)Li2Fe3 trigonal bipyramid, and edges with four equivalent O(1)Li2MnFe2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form OLi2Fe3 trigonal bipyramids that share corners with two equivalent O(1)Li2MnFe2 trigonal bipyramids, corners with three equivalent O(2)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(1)Li2MnFe2 trigonal bipyramid, and edges with four equivalent O(2)Li2Fe3 trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(3) and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Li4MnFe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.864
_cell_length_b   4.864
_cell_length_c   10.058
_cell_angle_alpha   89.929
_cell_angle_beta   89.929
_cell_angle_gamma   119.106
_symmetry_Int_Tables_number   1
_cell_volume   207.866
_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  0.353  0.844  0.250  1.0
  Li  Li1  1  0.156  0.647  0.750  1.0
  Li  Li2  1  0.844  0.353  0.250  1.0
  Li  Li3  1  0.647  0.156  0.750  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.162  0.838  0.500  1.0
  Fe  Fe6  1  0.662  0.338  0.000  1.0
  Fe  Fe7  1  0.338  0.662  0.000  1.0
  Fe  Fe8  1  0.838  0.162  0.500  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.334  0.994  0.896  1.0
  O  O11  1  0.006  0.666  0.104  1.0
  O  O12  1  0.494  0.832  0.603  1.0
  O  O13  1  0.832  0.494  0.603  1.0
  O  O14  1  0.168  0.506  0.397  1.0
  O  O15  1  0.829  0.829  0.398  1.0
  O  O16  1  0.506  0.168  0.397  1.0
  O  O17  1  0.994  0.334  0.896  1.0
  O  O18  1  0.671  0.671  0.896  1.0
  O  O19  1  0.666  0.006  0.104  1.0
  O  O20  1  0.329  0.329  0.104  1.0
  O  O21  1  0.171  0.171  0.602  1.0
[/CIF]
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