The crystal structure described by LiMn7O12 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, and  an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. In the sixth Mn site, Mn(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.175
_cell_length_b   5.175
_cell_length_c   9.983
_cell_angle_alpha   83.906
_cell_angle_beta   83.906
_cell_angle_gamma   119.428
_symmetry_Int_Tables_number   1
_cell_volume   227.642
_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  0.076  0.924  0.000  1.0
  Mn  Mn1  1  0.922  0.078  0.500  1.0
  Mn  Mn2  1  0.746  0.254  0.000  1.0
  Mn  Mn3  1  0.586  0.414  0.500  1.0
  Mn  Mn4  1  0.423  0.577  0.000  1.0
  Mn  Mn5  1  0.482  0.001  0.765  1.0
  Mn  Mn6  1  0.255  0.745  0.500  1.0
  Mn  Mn7  1  0.999  0.518  0.235  1.0
  O  O8  1  0.819  0.338  0.618  1.0
  O  O9  1  0.961  0.758  0.394  1.0
  O  O10  1  0.709  0.531  0.101  1.0
  O  O11  1  0.662  0.181  0.382  1.0
  O  O12  1  0.469  0.291  0.899  1.0
  O  O13  1  0.745  0.959  0.889  1.0
  O  O14  1  0.242  0.039  0.606  1.0
  O  O15  1  0.553  0.722  0.596  1.0
  O  O16  1  0.360  0.828  0.117  1.0
  O  O17  1  0.278  0.447  0.404  1.0
  O  O18  1  0.041  0.255  0.111  1.0
  O  O19  1  0.172  0.640  0.883  1.0
[/CIF]
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The crystal structure described by LiMn7O12 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, and  an edgeedge with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. In the sixth Mn site, Mn(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.175
_cell_length_b   5.175
_cell_length_c   9.983
_cell_angle_alpha   83.906
_cell_angle_beta   83.906
_cell_angle_gamma   119.428
_symmetry_Int_Tables_number   1
_cell_volume   227.642
_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  0.076  0.924  0.000  1.0
  Mn  Mn1  1  0.922  0.078  0.500  1.0
  Mn  Mn2  1  0.746  0.254  0.000  1.0
  Mn  Mn3  1  0.586  0.414  0.500  1.0
  Mn  Mn4  1  0.423  0.577  0.000  1.0
  Mn  Mn5  1  0.482  0.001  0.765  1.0
  Mn  Mn6  1  0.255  0.745  0.500  1.0
  Mn  Mn7  1  0.999  0.518  0.235  1.0
  O  O8  1  0.819  0.338  0.618  1.0
  O  O9  1  0.961  0.758  0.394  1.0
  O  O10  1  0.709  0.531  0.101  1.0
  O  O11  1  0.662  0.181  0.382  1.0
  O  O12  1  0.469  0.291  0.899  1.0
  O  O13  1  0.745  0.959  0.889  1.0
  O  O14  1  0.242  0.039  0.606  1.0
  O  O15  1  0.553  0.722  0.596  1.0
  O  O16  1  0.360  0.828  0.117  1.0
  O  O17  1  0.278  0.447  0.404  1.0
  O  O18  1  0.041  0.255  0.111  1.0
  O  O19  1  0.172  0.640  0.883  1.0
[/CIF]
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