The material structure described by LiMn7O12 crystallizes in the cubic Im-3 space group. Li(1) is bonded to twelve equivalent O(1) atoms to form LiO12 cuboctahedra that share faces with eight equivalent Mn(1)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Li(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_LiMn7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.435
_cell_length_b   6.435
_cell_length_c   6.435
_cell_angle_alpha   109.453
_cell_angle_beta   109.469
_cell_angle_gamma   109.490
_symmetry_Int_Tables_number   1
_cell_volume   205.098
_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
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.500  1.000  1.0
  Mn  Mn3  1  0.500  1.000  0.500  1.0
  Mn  Mn4  1  1.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.500  0.500  0.500  1.0
  Mn  Mn7  1  1.000  0.500  0.500  1.0
  O  O8  1  0.818  0.129  0.311  1.0
  O  O9  1  0.871  0.689  0.182  1.0
  O  O10  1  0.493  0.311  0.182  1.0
  O  O11  1  0.311  0.182  0.493  1.0
  O  O12  1  0.689  0.182  0.871  1.0
  O  O13  1  0.818  0.507  0.689  1.0
  O  O14  1  0.182  0.493  0.311  1.0
  O  O15  1  0.311  0.818  0.129  1.0
  O  O16  1  0.689  0.818  0.507  1.0
  O  O17  1  0.129  0.311  0.818  1.0
  O  O18  1  0.507  0.689  0.818  1.0
  O  O19  1  0.182  0.871  0.689  1.0
[/CIF]
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The material structure described by LiMn7O12 crystallizes in the cubic Im-3 space group. Li(1) is bonded to twelve equivalent O(1) atoms to form LiO12 cuboctahedra that share faces with eight equivalent Mn(1)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Li(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_LiMn7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.435
_cell_length_b   6.435
_cell_length_c   6.435
_cell_angle_alpha   109.453
_cell_angle_beta   109.469
_cell_angle_gamma   109.490
_symmetry_Int_Tables_number   1
_cell_volume   205.098
_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
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.500  1.000  1.0
  Mn  Mn3  1  0.500  1.000  0.500  1.0
  Mn  Mn4  1  1.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.500  0.500  0.500  1.0
  Mn  Mn7  1  1.000  0.500  0.500  1.0
  O  O8  1  0.818  0.129  0.311  1.0
  O  O9  1  0.871  0.689  0.182  1.0
  O  O10  1  0.493  0.311  0.182  1.0
  O  O11  1  0.311  0.182  0.493  1.0
  O  O12  1  0.689  0.182  0.871  1.0
  O  O13  1  0.818  0.507  0.689  1.0
  O  O14  1  0.182  0.493  0.311  1.0
  O  O15  1  0.311  0.818  0.129  1.0
  O  O16  1  0.689  0.818  0.507  1.0
  O  O17  1  0.129  0.311  0.818  1.0
  O  O18  1  0.507  0.689  0.818  1.0
  O  O19  1  0.182  0.871  0.689  1.0
[/CIF]
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