The material structure described by Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the fourth Li site, Li(4) is bonded to six equivalent O(2) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the second Mn site, Mn(2) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the third Mn site, Mn(3) is bonded to six equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with six equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form distorted OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(2)Li6 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Li(4) atoms to form OLi6 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with nine equivalent O(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the fourth O site, O(4) is bonded to three equivalent Li(3) and three equivalent Mn(2) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to three equivalent Li(3) and three equivalent Mn(3) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to three equivalent Li(2) and three equivalent Mn(2) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li7Mn5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.073
_cell_length_b   3.073
_cell_length_c   29.734
_cell_angle_alpha   85.977
_cell_angle_beta   85.977
_cell_angle_gamma   55.804
_symmetry_Int_Tables_number   1
_cell_volume   231.550
_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  0.848  0.848  0.922  1.0
  Li  Li1  1  0.152  0.152  0.078  1.0
  Li  Li2  1  0.499  0.499  0.250  1.0
  Li  Li3  1  0.833  0.833  0.417  1.0
  Li  Li4  1  0.167  0.167  0.583  1.0
  Li  Li5  1  0.501  0.501  0.750  1.0
  Li  Li6  1  0.500  0.500  0.000  1.0
  Mn  Mn7  1  0.170  0.170  0.833  1.0
  Mn  Mn8  1  0.830  0.830  0.167  1.0
  Mn  Mn9  1  0.167  0.167  0.333  1.0
  Mn  Mn10  1  0.500  0.500  0.500  1.0
  Mn  Mn11  1  0.833  0.833  0.667  1.0
  O  O12  1  0.510  0.510  0.868  1.0
  O  O13  1  0.836  0.836  0.042  1.0
  O  O14  1  0.180  0.180  0.206  1.0
  O  O15  1  0.521  0.521  0.372  1.0
  O  O16  1  0.855  0.855  0.538  1.0
  O  O17  1  0.187  0.187  0.705  1.0
  O  O18  1  0.164  0.164  0.958  1.0
  O  O19  1  0.490  0.490  0.132  1.0
  O  O20  1  0.813  0.813  0.295  1.0
  O  O21  1  0.145  0.145  0.462  1.0
  O  O22  1  0.479  0.479  0.628  1.0
  O  O23  1  0.820  0.820  0.794  1.0
[/CIF]
.
The material structure described by Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(3)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the fourth Li site, Li(4) is bonded to six equivalent O(2) atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the second Mn site, Mn(2) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the third Mn site, Mn(3) is bonded to six equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with six equivalent Li(3)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form distorted OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(2)Li6 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Li(4) atoms to form OLi6 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with nine equivalent O(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the fourth O site, O(4) is bonded to three equivalent Li(3) and three equivalent Mn(2) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to three equivalent Li(3) and three equivalent Mn(3) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to three equivalent Li(2) and three equivalent Mn(2) atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li7Mn5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.073
_cell_length_b   3.073
_cell_length_c   29.734
_cell_angle_alpha   85.977
_cell_angle_beta   85.977
_cell_angle_gamma   55.804
_symmetry_Int_Tables_number   1
_cell_volume   231.550
_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  0.848  0.848  0.922  1.0
  Li  Li1  1  0.152  0.152  0.078  1.0
  Li  Li2  1  0.499  0.499  0.250  1.0
  Li  Li3  1  0.833  0.833  0.417  1.0
  Li  Li4  1  0.167  0.167  0.583  1.0
  Li  Li5  1  0.501  0.501  0.750  1.0
  Li  Li6  1  0.500  0.500  0.000  1.0
  Mn  Mn7  1  0.170  0.170  0.833  1.0
  Mn  Mn8  1  0.830  0.830  0.167  1.0
  Mn  Mn9  1  0.167  0.167  0.333  1.0
  Mn  Mn10  1  0.500  0.500  0.500  1.0
  Mn  Mn11  1  0.833  0.833  0.667  1.0
  O  O12  1  0.510  0.510  0.868  1.0
  O  O13  1  0.836  0.836  0.042  1.0
  O  O14  1  0.180  0.180  0.206  1.0
  O  O15  1  0.521  0.521  0.372  1.0
  O  O16  1  0.855  0.855  0.538  1.0
  O  O17  1  0.187  0.187  0.705  1.0
  O  O18  1  0.164  0.164  0.958  1.0
  O  O19  1  0.490  0.490  0.132  1.0
  O  O20  1  0.813  0.813  0.295  1.0
  O  O21  1  0.145  0.145  0.462  1.0
  O  O22  1  0.479  0.479  0.628  1.0
  O  O23  1  0.820  0.820  0.794  1.0
[/CIF]
.