The material described by Li3Mn2CoO6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  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 Li(2)O5 square pyramids,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-13°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 6-89°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O5 square pyramids,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with eight equivalent Li(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with four equivalent O(4)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn2Co octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra, edges with six equivalent O(3)Li3Mn2Co octahedra, and edges with two equivalent O(4)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with four equivalent O(4)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn2Co octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Mn(1), one Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(4)Li2Mn2Co square pyramids, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with three equivalent O(4)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Co(1) atom to form distorted OLi2Mn2Co square pyramids that share corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(4)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with two equivalent O(4)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 1-83°. is represented by the CIF card [CIF]
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.305
_cell_length_b   6.568
_cell_length_c   6.561
_cell_angle_alpha   96.900
_cell_angle_beta   85.176
_cell_angle_gamma   94.800
_symmetry_Int_Tables_number   1
_cell_volume   225.533
_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  0.248  0.749  0.251  1.0
  Li  Li1  1  0.752  0.251  0.749  1.0
  Li  Li2  1  0.778  0.924  0.408  1.0
  Li  Li3  1  0.222  0.407  0.924  1.0
  Li  Li4  1  0.222  0.076  0.592  1.0
  Li  Li5  1  0.778  0.593  0.076  1.0
  Mn  Mn6  1  1.000  0.668  0.668  1.0
  Mn  Mn7  1  0.500  0.166  0.165  1.0
  Mn  Mn8  1  0.000  0.332  0.332  1.0
  Mn  Mn9  1  0.500  0.834  0.835  1.0
  Co  Co10  1  0.500  0.500  0.500  1.0
  Co  Co11  1  1.000  1.000  1.000  1.0
  O  O12  1  0.608  0.883  0.117  1.0
  O  O13  1  0.109  0.386  0.614  1.0
  O  O14  1  0.392  0.117  0.883  1.0
  O  O15  1  0.891  0.614  0.386  1.0
  O  O16  1  0.117  0.060  0.296  1.0
  O  O17  1  0.660  0.568  0.778  1.0
  O  O18  1  0.660  0.222  0.432  1.0
  O  O19  1  0.117  0.704  0.940  1.0
  O  O20  1  0.340  0.778  0.568  1.0
  O  O21  1  0.883  0.296  0.060  1.0
  O  O22  1  0.883  0.940  0.704  1.0
  O  O23  1  0.340  0.432  0.222  1.0
[/CIF]
.
The material described by Li3Mn2CoO6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  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 Li(2)O5 square pyramids,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-13°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 6-89°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O5 square pyramids,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with eight equivalent Li(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with four equivalent O(4)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn2Co octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra, edges with six equivalent O(3)Li3Mn2Co octahedra, and edges with two equivalent O(4)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with four equivalent O(4)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn2Co octahedra,  an edgeedge with one O(2)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3Mn2Co octahedra, and edges with four equivalent O(4)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Mn(1), one Mn(2), and one Co(2) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(4)Li2Mn2Co square pyramids, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with three equivalent O(4)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Co(1) atom to form distorted OLi2Mn2Co square pyramids that share corners with two equivalent O(1)Li3Mn2Co octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn2Co octahedra, corners with two equivalent O(4)Li2Mn2Co square pyramids,  an edgeedge with one O(1)Li3Mn2Co octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn2Co octahedra, and edges with two equivalent O(4)Li2Mn2Co square pyramids. The corner-sharing octahedral tilt angles range from 1-83°. is represented by the CIF card [CIF]
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.305
_cell_length_b   6.568
_cell_length_c   6.561
_cell_angle_alpha   96.900
_cell_angle_beta   85.176
_cell_angle_gamma   94.800
_symmetry_Int_Tables_number   1
_cell_volume   225.533
_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  0.248  0.749  0.251  1.0
  Li  Li1  1  0.752  0.251  0.749  1.0
  Li  Li2  1  0.778  0.924  0.408  1.0
  Li  Li3  1  0.222  0.407  0.924  1.0
  Li  Li4  1  0.222  0.076  0.592  1.0
  Li  Li5  1  0.778  0.593  0.076  1.0
  Mn  Mn6  1  1.000  0.668  0.668  1.0
  Mn  Mn7  1  0.500  0.166  0.165  1.0
  Mn  Mn8  1  0.000  0.332  0.332  1.0
  Mn  Mn9  1  0.500  0.834  0.835  1.0
  Co  Co10  1  0.500  0.500  0.500  1.0
  Co  Co11  1  1.000  1.000  1.000  1.0
  O  O12  1  0.608  0.883  0.117  1.0
  O  O13  1  0.109  0.386  0.614  1.0
  O  O14  1  0.392  0.117  0.883  1.0
  O  O15  1  0.891  0.614  0.386  1.0
  O  O16  1  0.117  0.060  0.296  1.0
  O  O17  1  0.660  0.568  0.778  1.0
  O  O18  1  0.660  0.222  0.432  1.0
  O  O19  1  0.117  0.704  0.940  1.0
  O  O20  1  0.340  0.778  0.568  1.0
  O  O21  1  0.883  0.296  0.060  1.0
  O  O22  1  0.883  0.940  0.704  1.0
  O  O23  1  0.340  0.432  0.222  1.0
[/CIF]
.