The material described by Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, corners with five equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Li site, Li(3) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fourth Li site, Li(4) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the fifth Li site, Li(5) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with five equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Co(1) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)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 one Li(1), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one O(3)Li3MnCo2 octahedra, corners with four equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded to one Li(2), one Li(5), two equivalent Li(3), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share  a cornercorner with one O(3)Li3MnCo2 octahedra,  a cornercorner with one O(2)Li4Mn2 octahedra, corners with four equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(4), one Mn(2), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one O(2)Li4Mn2 octahedra, corners with four equivalent O(3)Li3MnCo2 octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, edges with four equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(5), and one Mn(1) atom to form OLi5Mn octahedra that share  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn3 octahedra, corners with four equivalent O(4)Li5Mn octahedra, edges with four equivalent O(1)Li3Mn3 octahedra, edges with four equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(5)Li3Mn3 octahedra,  a cornercorner with one O(4)Li5Mn octahedra, corners with four equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(2), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(4)Li5Mn octahedra, corners with four equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7Mn4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.869
_cell_length_b   13.317
_cell_length_c   5.844
_cell_angle_alpha   77.767
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.177
_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  0.500  0.167  0.167  1.0
  Li  Li1  1  0.500  0.493  0.507  1.0
  Li  Li2  1  0.500  0.840  0.826  1.0
  Li  Li3  1  0.000  0.311  0.839  1.0
  Li  Li4  1  0.000  0.667  0.167  1.0
  Li  Li5  1  0.000  0.022  0.494  1.0
  Li  Li6  1  0.500  0.167  0.667  1.0
  Mn  Mn7  1  1.000  0.014  0.989  1.0
  Mn  Mn8  1  1.000  0.319  0.344  1.0
  Mn  Mn9  1  0.500  0.494  1.000  1.0
  Mn  Mn10  1  0.500  0.839  0.333  1.0
  Co  Co11  1  0.000  0.667  0.667  1.0
  O  O12  1  0.500  0.007  0.221  1.0
  O  O13  1  0.500  0.332  0.559  1.0
  O  O14  1  0.500  0.669  0.891  1.0
  O  O15  1  0.000  0.153  0.921  1.0
  O  O16  1  1.000  0.487  0.235  1.0
  O  O17  1  0.000  0.835  0.562  1.0
  O  O18  1  0.500  0.326  0.112  1.0
  O  O19  1  0.500  0.665  0.442  1.0
  O  O20  1  0.500  0.002  0.774  1.0
  O  O21  1  1.000  0.498  0.771  1.0
  O  O22  1  1.000  0.846  0.099  1.0
  O  O23  1  0.000  0.180  0.413  1.0
[/CIF]
.
The material described by Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, corners with five equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Li site, Li(3) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with five equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the fourth Li site, Li(4) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the fifth Li site, Li(5) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with five equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Co(1) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)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 one Li(1), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one O(3)Li3MnCo2 octahedra, corners with four equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded to one Li(2), one Li(5), two equivalent Li(3), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share  a cornercorner with one O(3)Li3MnCo2 octahedra,  a cornercorner with one O(2)Li4Mn2 octahedra, corners with four equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(4), one Mn(2), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one O(2)Li4Mn2 octahedra, corners with four equivalent O(3)Li3MnCo2 octahedra, edges with four equivalent O(6)Li3Mn2Co octahedra, edges with four equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(5), and one Mn(1) atom to form OLi5Mn octahedra that share  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(5)Li3Mn3 octahedra, corners with four equivalent O(4)Li5Mn octahedra, edges with four equivalent O(1)Li3Mn3 octahedra, edges with four equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(5)Li3Mn3 octahedra,  a cornercorner with one O(4)Li5Mn octahedra, corners with four equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(2), two equivalent Mn(2), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(6)Li3Mn2Co octahedra,  a cornercorner with one O(4)Li5Mn octahedra, corners with four equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li3Mn2Co octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7Mn4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.869
_cell_length_b   13.317
_cell_length_c   5.844
_cell_angle_alpha   77.767
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.177
_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  0.500  0.167  0.167  1.0
  Li  Li1  1  0.500  0.493  0.507  1.0
  Li  Li2  1  0.500  0.840  0.826  1.0
  Li  Li3  1  0.000  0.311  0.839  1.0
  Li  Li4  1  0.000  0.667  0.167  1.0
  Li  Li5  1  0.000  0.022  0.494  1.0
  Li  Li6  1  0.500  0.167  0.667  1.0
  Mn  Mn7  1  1.000  0.014  0.989  1.0
  Mn  Mn8  1  1.000  0.319  0.344  1.0
  Mn  Mn9  1  0.500  0.494  1.000  1.0
  Mn  Mn10  1  0.500  0.839  0.333  1.0
  Co  Co11  1  0.000  0.667  0.667  1.0
  O  O12  1  0.500  0.007  0.221  1.0
  O  O13  1  0.500  0.332  0.559  1.0
  O  O14  1  0.500  0.669  0.891  1.0
  O  O15  1  0.000  0.153  0.921  1.0
  O  O16  1  1.000  0.487  0.235  1.0
  O  O17  1  0.000  0.835  0.562  1.0
  O  O18  1  0.500  0.326  0.112  1.0
  O  O19  1  0.500  0.665  0.442  1.0
  O  O20  1  0.500  0.002  0.774  1.0
  O  O21  1  1.000  0.498  0.771  1.0
  O  O22  1  1.000  0.846  0.099  1.0
  O  O23  1  0.000  0.180  0.413  1.0
[/CIF]
.