The structure described by Li6Mn5CoO12 crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(11), one O(3), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-65°. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(2), one O(4), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Li(4)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-65°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(3), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-65°. In the fourth Li site, Li(4) is bonded to one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-65°. In the fifth Li site, Li(5) is bonded in a distorted square co-planar geometry to one O(10), one O(4), one O(5), and one O(7) atom. In the sixth Li site, Li(6) is bonded to one O(11), one O(3), one O(6), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-64°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, edges with three equivalent Mn(4)O6 octahedra, edges with three equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. In the third Mn site, Mn(3) is bonded to two equivalent O(12), two equivalent O(4), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, edges with three equivalent Mn(3)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(5)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(12), two equivalent O(4), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, edges with six equivalent Mn(3)O6 octahedra, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the second Co site, Co(2) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, edges with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(4), and one Mn(5) atom to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra,  a cornercorner with one O(10)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(5)Li2Mn3 trigonal bipyramid, corners with two equivalent O(6)Li2Mn3 trigonal bipyramids, corners with two equivalent O(9)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(11)Li3Mn2Co octahedra,  an edgeedge with one O(10)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(6)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(9)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-68°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Mn(1), one Mn(4), and one Mn(5) atom. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(6), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(11)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn2Co octahedra,  a cornercorner with one O(8)Li3Mn2Co octahedra, corners with two equivalent O(1)Li2Mn3 trigonal bipyramids, corners with two equivalent O(9)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(3)Li3Mn2Co octahedra, edges with four equivalent O(11)Li3Mn2Co octahedra, edges with four equivalent O(8)Li3Mn2Co octahedra, and  an edgeedge with one O(6)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Li(5), two equivalent Mn(3), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(4)Li3Mn2Co octahedra,  a cornercorner with one O(7)Li3Mn2Co octahedra, corners with two equivalent O(12)Li2Mn2Co square pyramids, corners with two equivalent O(10)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(4)Li3Mn2Co octahedra, edges with four equivalent O(7)Li3Mn2Co octahedra, edges with three equivalent O(12)Li2Mn2Co square pyramids, and  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(4), one Li(5), one Mn(1), one Mn(4), and one Mn(5) atom to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(7)Li3Mn2Co octahedra,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(1)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(6)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(9)Li2Mn3 trigonal bipyramid, corners with two equivalent O(10)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(4)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(10)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(6)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(9)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-69°. In the sixth O site, O(6) is bonded to one Li(3), one Li(6), one Mn(1), one Mn(4), and one Mn(5) atom to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(11)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra,  a cornercorner with one O(10)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(5)Li2Mn3 trigonal bipyramid, corners with two equivalent O(1)Li2Mn3 trigonal bipyramids, corners with two equivalent O(9)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(3)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(10)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(9)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 23-70°. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Li(5), two equivalent Mn(3), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(4)Li3Mn2Co octahedra,  a cornercorner with one O(7)Li3Mn2Co octahedra, corners with two equivalent O(12)Li2Mn2Co square pyramids, corners with two equivalent O(5)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(7)Li3Mn2Co octahedra, edges with four equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(12)Li2Mn2Co square pyramids, and  an edgeedge with one O(10)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(6), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(11)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn2Co octahedra,  a cornercorner with one O(8)Li3Mn2Co octahedra, corners with two equivalent O(1)Li2Mn3 trigonal bipyramids, corners with two equivalent O(6)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(8)Li3Mn2Co octahedra, edges with four equivalent O(11)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, and  an edgeedge with one O(9)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the ninth O site, O(9) is bonded to one Li(1), one Li(6), one Mn(1), one Mn(4), and one Mn(5) atom to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(11)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra,  a cornercorner with one O(10)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(5)Li2Mn3 trigonal bipyramid, corners with two equivalent O(1)Li2Mn3 trigonal bipyramids, corners with two equivalent O(6)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(8)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(10)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(6)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 23-70°. In the tenth O site, O(10) is bonded to one Li(2), one Li(5), one Mn(1), one Mn(4), and one Mn(5) atom to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(4)Li3Mn2Co octahedra,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(1)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(6)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(9)Li2Mn3 trigonal bipyramid, corners with two equivalent O(5)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(7)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(6)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(9)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-69°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Li(6), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(11)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn2Co octahedra,  a cornercorner with one O(8)Li3Mn2Co octahedra, corners with two equivalent O(6)Li2Mn3 trigonal bipyramids, corners with two equivalent O(9)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(11)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, edges with four equivalent O(8)Li3Mn2Co octahedra, and  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(4), two equivalent Mn(3), and one Co(1) atom to form distorted OLi2Mn2Co square pyramids that share corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(10)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(5)Li2Mn3 trigonal bipyramid, edges with three equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(7)Li3Mn2Co octahedra, and  an edgeedge with one O(12)Li2Mn2Co square pyramid. The corner-sharing octahedral tilt angles range from 9-80°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Mn5CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   5.065
_cell_length_c   20.290
_cell_angle_alpha   82.392
_cell_angle_beta   84.167
_cell_angle_gamma   65.908
_symmetry_Int_Tables_number   1
_cell_volume   470.115
_cell_formula_units_Z   2
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  0.371  0.037  0.379  1.0
  Li  Li1  1  0.372  0.042  0.881  1.0
  Li  Li2  1  0.628  0.959  0.119  1.0
  Li  Li3  1  0.629  0.963  0.621  1.0
  Li  Li4  1  0.041  0.712  0.380  1.0
  Li  Li5  1  0.037  0.708  0.881  1.0
  Li  Li6  1  0.963  0.292  0.119  1.0
  Li  Li7  1  0.960  0.288  0.620  1.0
  Li  Li8  1  0.237  0.681  0.123  1.0
  Li  Li9  1  0.287  0.632  0.620  1.0
  Li  Li10  1  0.713  0.367  0.380  1.0
  Li  Li11  1  0.763  0.319  0.877  1.0
  Mn  Mn12  1  0.504  0.998  0.249  1.0
  Mn  Mn13  1  0.496  0.003  0.751  1.0
  Mn  Mn14  1  0.333  0.332  0.500  1.0
  Mn  Mn15  1  0.331  0.330  0.000  1.0
  Mn  Mn16  1  0.669  0.669  0.000  1.0
  Mn  Mn17  1  0.667  0.668  0.500  1.0
  Mn  Mn18  1  0.172  0.661  0.251  1.0
  Mn  Mn19  1  0.163  0.669  0.751  1.0
  Mn  Mn20  1  0.837  0.331  0.249  1.0
  Mn  Mn21  1  0.828  0.339  0.749  1.0
  Co  Co22  1  0.000  1.000  0.000  1.0
  Co  Co23  1  0.000  0.000  0.500  1.0
  O  O24  1  0.190  0.940  0.306  1.0
  O  O25  1  0.182  0.946  0.808  1.0
  O  O26  1  0.818  0.054  0.192  1.0
  O  O27  1  0.810  0.060  0.694  1.0
  O  O28  1  0.051  0.314  0.444  1.0
  O  O29  1  0.050  0.320  0.943  1.0
  O  O30  1  0.950  0.680  0.057  1.0
  O  O31  1  0.949  0.686  0.556  1.0
  O  O32  1  0.147  0.392  0.193  1.0
  O  O33  1  0.143  0.395  0.693  1.0
  O  O34  1  0.856  0.605  0.307  1.0
  O  O35  1  0.853  0.608  0.807  1.0
  O  O36  1  0.282  0.012  0.057  1.0
  O  O37  1  0.277  0.013  0.556  1.0
  O  O38  1  0.723  0.987  0.444  1.0
  O  O39  1  0.718  0.988  0.943  1.0
  O  O40  1  0.525  0.271  0.306  1.0
  O  O41  1  0.521  0.276  0.807  1.0
  O  O42  1  0.479  0.724  0.193  1.0
  O  O43  1  0.475  0.729  0.694  1.0
  O  O44  1  0.383  0.654  0.443  1.0
  O  O45  1  0.336  0.696  0.952  1.0
  O  O46  1  0.664  0.304  0.048  1.0
  O  O47  1  0.617  0.346  0.556  1.0
[/CIF]
.
The structure described by Li6Mn5CoO12 crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(11), one O(3), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-65°. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(2), one O(4), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Li(4)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-65°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(3), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-65°. In the fourth Li site, Li(4) is bonded to one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-65°. In the fifth Li site, Li(5) is bonded in a distorted square co-planar geometry to one O(10), one O(4), one O(5), and one O(7) atom. In the sixth Li site, Li(6) is bonded to one O(11), one O(3), one O(6), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-64°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, edges with three equivalent Mn(4)O6 octahedra, edges with three equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. In the third Mn site, Mn(3) is bonded to two equivalent O(12), two equivalent O(4), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, edges with three equivalent Mn(3)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(5)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(12), two equivalent O(4), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, edges with six equivalent Mn(3)O6 octahedra, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the second Co site, Co(2) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, edges with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(4), and one Mn(5) atom to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra,  a cornercorner with one O(10)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(5)Li2Mn3 trigonal bipyramid, corners with two equivalent O(6)Li2Mn3 trigonal bipyramids, corners with two equivalent O(9)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(11)Li3Mn2Co octahedra,  an edgeedge with one O(10)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(6)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(9)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-68°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Mn(1), one Mn(4), and one Mn(5) atom. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(6), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(11)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn2Co octahedra,  a cornercorner with one O(8)Li3Mn2Co octahedra, corners with two equivalent O(1)Li2Mn3 trigonal bipyramids, corners with two equivalent O(9)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(3)Li3Mn2Co octahedra, edges with four equivalent O(11)Li3Mn2Co octahedra, edges with four equivalent O(8)Li3Mn2Co octahedra, and  an edgeedge with one O(6)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Li(5), two equivalent Mn(3), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(4)Li3Mn2Co octahedra,  a cornercorner with one O(7)Li3Mn2Co octahedra, corners with two equivalent O(12)Li2Mn2Co square pyramids, corners with two equivalent O(10)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(4)Li3Mn2Co octahedra, edges with four equivalent O(7)Li3Mn2Co octahedra, edges with three equivalent O(12)Li2Mn2Co square pyramids, and  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(4), one Li(5), one Mn(1), one Mn(4), and one Mn(5) atom to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(7)Li3Mn2Co octahedra,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(1)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(6)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(9)Li2Mn3 trigonal bipyramid, corners with two equivalent O(10)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(4)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(10)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(6)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(9)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-69°. In the sixth O site, O(6) is bonded to one Li(3), one Li(6), one Mn(1), one Mn(4), and one Mn(5) atom to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(11)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3Mn2Co octahedra,  a cornercorner with one O(10)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(5)Li2Mn3 trigonal bipyramid, corners with two equivalent O(1)Li2Mn3 trigonal bipyramids, corners with two equivalent O(9)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(3)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(10)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(9)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 23-70°. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Li(5), two equivalent Mn(3), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(4)Li3Mn2Co octahedra,  a cornercorner with one O(7)Li3Mn2Co octahedra, corners with two equivalent O(12)Li2Mn2Co square pyramids, corners with two equivalent O(5)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(7)Li3Mn2Co octahedra, edges with four equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(12)Li2Mn2Co square pyramids, and  an edgeedge with one O(10)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(6), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(11)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn2Co octahedra,  a cornercorner with one O(8)Li3Mn2Co octahedra, corners with two equivalent O(1)Li2Mn3 trigonal bipyramids, corners with two equivalent O(6)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(8)Li3Mn2Co octahedra, edges with four equivalent O(11)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, and  an edgeedge with one O(9)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the ninth O site, O(9) is bonded to one Li(1), one Li(6), one Mn(1), one Mn(4), and one Mn(5) atom to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(11)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra,  a cornercorner with one O(10)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(5)Li2Mn3 trigonal bipyramid, corners with two equivalent O(1)Li2Mn3 trigonal bipyramids, corners with two equivalent O(6)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(8)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(10)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(6)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 23-70°. In the tenth O site, O(10) is bonded to one Li(2), one Li(5), one Mn(1), one Mn(4), and one Mn(5) atom to form distorted OLi2Mn3 trigonal bipyramids that share corners with two equivalent O(4)Li3Mn2Co octahedra,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(1)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(6)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(9)Li2Mn3 trigonal bipyramid, corners with two equivalent O(5)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(7)Li3Mn2Co octahedra,  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(6)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(9)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-69°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Li(6), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(11)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn2Co octahedra,  a cornercorner with one O(8)Li3Mn2Co octahedra, corners with two equivalent O(6)Li2Mn3 trigonal bipyramids, corners with two equivalent O(9)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(11)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, edges with four equivalent O(8)Li3Mn2Co octahedra, and  an edgeedge with one O(1)Li2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(4), two equivalent Mn(3), and one Co(1) atom to form distorted OLi2Mn2Co square pyramids that share corners with two equivalent O(4)Li3Mn2Co octahedra, corners with two equivalent O(7)Li3Mn2Co octahedra,  a cornercorner with one O(12)Li2Mn2Co square pyramid,  a cornercorner with one O(10)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(5)Li2Mn3 trigonal bipyramid, edges with three equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(7)Li3Mn2Co octahedra, and  an edgeedge with one O(12)Li2Mn2Co square pyramid. The corner-sharing octahedral tilt angles range from 9-80°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Mn5CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   5.065
_cell_length_c   20.290
_cell_angle_alpha   82.392
_cell_angle_beta   84.167
_cell_angle_gamma   65.908
_symmetry_Int_Tables_number   1
_cell_volume   470.115
_cell_formula_units_Z   2
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  0.371  0.037  0.379  1.0
  Li  Li1  1  0.372  0.042  0.881  1.0
  Li  Li2  1  0.628  0.959  0.119  1.0
  Li  Li3  1  0.629  0.963  0.621  1.0
  Li  Li4  1  0.041  0.712  0.380  1.0
  Li  Li5  1  0.037  0.708  0.881  1.0
  Li  Li6  1  0.963  0.292  0.119  1.0
  Li  Li7  1  0.960  0.288  0.620  1.0
  Li  Li8  1  0.237  0.681  0.123  1.0
  Li  Li9  1  0.287  0.632  0.620  1.0
  Li  Li10  1  0.713  0.367  0.380  1.0
  Li  Li11  1  0.763  0.319  0.877  1.0
  Mn  Mn12  1  0.504  0.998  0.249  1.0
  Mn  Mn13  1  0.496  0.003  0.751  1.0
  Mn  Mn14  1  0.333  0.332  0.500  1.0
  Mn  Mn15  1  0.331  0.330  0.000  1.0
  Mn  Mn16  1  0.669  0.669  0.000  1.0
  Mn  Mn17  1  0.667  0.668  0.500  1.0
  Mn  Mn18  1  0.172  0.661  0.251  1.0
  Mn  Mn19  1  0.163  0.669  0.751  1.0
  Mn  Mn20  1  0.837  0.331  0.249  1.0
  Mn  Mn21  1  0.828  0.339  0.749  1.0
  Co  Co22  1  0.000  1.000  0.000  1.0
  Co  Co23  1  0.000  0.000  0.500  1.0
  O  O24  1  0.190  0.940  0.306  1.0
  O  O25  1  0.182  0.946  0.808  1.0
  O  O26  1  0.818  0.054  0.192  1.0
  O  O27  1  0.810  0.060  0.694  1.0
  O  O28  1  0.051  0.314  0.444  1.0
  O  O29  1  0.050  0.320  0.943  1.0
  O  O30  1  0.950  0.680  0.057  1.0
  O  O31  1  0.949  0.686  0.556  1.0
  O  O32  1  0.147  0.392  0.193  1.0
  O  O33  1  0.143  0.395  0.693  1.0
  O  O34  1  0.856  0.605  0.307  1.0
  O  O35  1  0.853  0.608  0.807  1.0
  O  O36  1  0.282  0.012  0.057  1.0
  O  O37  1  0.277  0.013  0.556  1.0
  O  O38  1  0.723  0.987  0.444  1.0
  O  O39  1  0.718  0.988  0.943  1.0
  O  O40  1  0.525  0.271  0.306  1.0
  O  O41  1  0.521  0.276  0.807  1.0
  O  O42  1  0.479  0.724  0.193  1.0
  O  O43  1  0.475  0.729  0.694  1.0
  O  O44  1  0.383  0.654  0.443  1.0
  O  O45  1  0.336  0.696  0.952  1.0
  O  O46  1  0.664  0.304  0.048  1.0
  O  O47  1  0.617  0.346  0.556  1.0
[/CIF]
.