The compound described by LiMn7O12 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(10), two equivalent O(12), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form distorted LiO12 cuboctahedra that share faces with two equivalent Mn(10)O6 octahedra, faces with two equivalent Mn(5)O6 octahedra, faces with two equivalent Mn(7)O6 octahedra, and faces with two equivalent Mn(9)O6 octahedra. In the second Li site, Li(2) is bonded in a 12-coordinate geometry to two equivalent O(11), two equivalent O(2), two equivalent O(4), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. There are ten inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. In the second Mn site, Mn(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(11), one O(12), and one O(2) atom. In the third Mn site, Mn(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(6) atoms. In the fourth Mn site, Mn(4) is bonded in a rectangular see-saw-like geometry to one O(10), one O(7), one O(8), and one O(9) atom. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, and faces with two equivalent Li(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 40-41°. In the sixth Mn site, Mn(6) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the seventh Mn site, Mn(7) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, and faces with two equivalent Li(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 40-41°. In the eighth Mn site, Mn(8) is bonded to two equivalent O(11), two equivalent O(4), and two equivalent O(9) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the ninth Mn site, Mn(9) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra,  a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, and  a faceface with one Li(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the tenth Mn site, Mn(10) is bonded to one O(11), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra,  a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, and  a faceface with one Li(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), one Mn(5), and one Mn(9) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), one Mn(6), and one Mn(9) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), one Mn(7), and one Mn(9) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), one Mn(8), and one Mn(9) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), one Mn(10), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Mn(10), one Mn(3), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mn(10), one Mn(4), and one Mn(9) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(10), one Mn(4), and one Mn(9) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one Mn(4), one Mn(6), and one Mn(8) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(4), one Mn(5), and one Mn(7) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(10), one Mn(2), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Mn(10), one Mn(2), and one Mn(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.420
_cell_length_b   6.424
_cell_length_c   6.425
_cell_angle_alpha   109.706
_cell_angle_beta   109.059
_cell_angle_gamma   109.583
_symmetry_Int_Tables_number   1
_cell_volume   204.122
_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  1.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  1.000  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  1.000  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  1.000  0.000  1.0
  Mn  Mn6  1  1.000  1.000  0.500  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.870  0.183  0.688  1.0
  O  O9  1  0.308  0.128  0.813  1.0
  O  O10  1  0.686  0.507  0.815  1.0
  O  O11  1  0.819  0.690  0.510  1.0
  O  O12  1  0.819  0.315  0.128  1.0
  O  O13  1  0.497  0.186  0.316  1.0
  O  O14  1  0.503  0.814  0.683  1.0
  O  O15  1  0.181  0.685  0.872  1.0
  O  O16  1  0.181  0.310  0.490  1.0
  O  O17  1  0.692  0.872  0.187  1.0
  O  O18  1  0.314  0.493  0.185  1.0
  O  O19  1  0.129  0.817  0.312  1.0
[/CIF]
.
The compound described by LiMn7O12 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(10), two equivalent O(12), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form distorted LiO12 cuboctahedra that share faces with two equivalent Mn(10)O6 octahedra, faces with two equivalent Mn(5)O6 octahedra, faces with two equivalent Mn(7)O6 octahedra, and faces with two equivalent Mn(9)O6 octahedra. In the second Li site, Li(2) is bonded in a 12-coordinate geometry to two equivalent O(11), two equivalent O(2), two equivalent O(4), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. There are ten inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. In the second Mn site, Mn(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(11), one O(12), and one O(2) atom. In the third Mn site, Mn(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(6) atoms. In the fourth Mn site, Mn(4) is bonded in a rectangular see-saw-like geometry to one O(10), one O(7), one O(8), and one O(9) atom. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, and faces with two equivalent Li(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 40-41°. In the sixth Mn site, Mn(6) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the seventh Mn site, Mn(7) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, and faces with two equivalent Li(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 40-41°. In the eighth Mn site, Mn(8) is bonded to two equivalent O(11), two equivalent O(4), and two equivalent O(9) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the ninth Mn site, Mn(9) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra,  a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, and  a faceface with one Li(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the tenth Mn site, Mn(10) is bonded to one O(11), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra,  a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, and  a faceface with one Li(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), one Mn(5), and one Mn(9) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), one Mn(6), and one Mn(9) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), one Mn(7), and one Mn(9) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), one Mn(8), and one Mn(9) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), one Mn(10), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Mn(10), one Mn(3), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mn(10), one Mn(4), and one Mn(9) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(10), one Mn(4), and one Mn(9) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one Mn(4), one Mn(6), and one Mn(8) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(4), one Mn(5), and one Mn(7) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(10), one Mn(2), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Mn(10), one Mn(2), and one Mn(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.420
_cell_length_b   6.424
_cell_length_c   6.425
_cell_angle_alpha   109.706
_cell_angle_beta   109.059
_cell_angle_gamma   109.583
_symmetry_Int_Tables_number   1
_cell_volume   204.122
_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  1.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  1.000  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  1.000  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  1.000  0.000  1.0
  Mn  Mn6  1  1.000  1.000  0.500  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.870  0.183  0.688  1.0
  O  O9  1  0.308  0.128  0.813  1.0
  O  O10  1  0.686  0.507  0.815  1.0
  O  O11  1  0.819  0.690  0.510  1.0
  O  O12  1  0.819  0.315  0.128  1.0
  O  O13  1  0.497  0.186  0.316  1.0
  O  O14  1  0.503  0.814  0.683  1.0
  O  O15  1  0.181  0.685  0.872  1.0
  O  O16  1  0.181  0.310  0.490  1.0
  O  O17  1  0.692  0.872  0.187  1.0
  O  O18  1  0.314  0.493  0.185  1.0
  O  O19  1  0.129  0.817  0.312  1.0
[/CIF]
.