The material structure described by Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and edges with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), 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(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Fe(1) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Mn(1), and one Fe(1) atom to form distorted OLiMn2Fe trigonal pyramids that share  a cornercorner with one O(4)Mn3Fe trigonal pyramid, corners with two equivalent O(3)LiMn2Fe trigonal pyramids,  an edgeedge with one O(4)Mn3Fe trigonal pyramid, and edges with two equivalent O(3)LiMn2Fe trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Mn(1) and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OMn3Fe trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Mn3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.915
_cell_length_b   5.915
_cell_length_c   5.915
_cell_angle_alpha   60.201
_cell_angle_beta   60.201
_cell_angle_gamma   60.201
_symmetry_Int_Tables_number   1
_cell_volume   147.019
_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  0.884  0.884  0.884  1.0
  Li  Li1  1  0.502  0.502  0.502  1.0
  Mn  Mn2  1  0.989  0.502  0.502  1.0
  Mn  Mn3  1  0.502  0.989  0.502  1.0
  Mn  Mn4  1  0.502  0.502  0.989  1.0
  Fe  Fe5  1  0.117  0.117  0.117  1.0
  O  O6  1  0.741  0.741  0.741  1.0
  O  O7  1  0.747  0.747  0.291  1.0
  O  O8  1  0.747  0.291  0.747  1.0
  O  O9  1  0.291  0.747  0.747  1.0
  O  O10  1  0.721  0.250  0.250  1.0
  O  O11  1  0.250  0.721  0.250  1.0
  O  O12  1  0.250  0.250  0.721  1.0
  O  O13  1  0.255  0.255  0.255  1.0
[/CIF]
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The material structure described by Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and edges with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), 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(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Fe(1) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Mn(1), and one Fe(1) atom to form distorted OLiMn2Fe trigonal pyramids that share  a cornercorner with one O(4)Mn3Fe trigonal pyramid, corners with two equivalent O(3)LiMn2Fe trigonal pyramids,  an edgeedge with one O(4)Mn3Fe trigonal pyramid, and edges with two equivalent O(3)LiMn2Fe trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Mn(1) and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OMn3Fe trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Mn3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.915
_cell_length_b   5.915
_cell_length_c   5.915
_cell_angle_alpha   60.201
_cell_angle_beta   60.201
_cell_angle_gamma   60.201
_symmetry_Int_Tables_number   1
_cell_volume   147.019
_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  0.884  0.884  0.884  1.0
  Li  Li1  1  0.502  0.502  0.502  1.0
  Mn  Mn2  1  0.989  0.502  0.502  1.0
  Mn  Mn3  1  0.502  0.989  0.502  1.0
  Mn  Mn4  1  0.502  0.502  0.989  1.0
  Fe  Fe5  1  0.117  0.117  0.117  1.0
  O  O6  1  0.741  0.741  0.741  1.0
  O  O7  1  0.747  0.747  0.291  1.0
  O  O8  1  0.747  0.291  0.747  1.0
  O  O9  1  0.291  0.747  0.747  1.0
  O  O10  1  0.721  0.250  0.250  1.0
  O  O11  1  0.250  0.721  0.250  1.0
  O  O12  1  0.250  0.250  0.721  1.0
  O  O13  1  0.255  0.255  0.255  1.0
[/CIF]
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