The crystal structure described by Li3Mn3CoO8 crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with five equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-50°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with five equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and  a faceface with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-51°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-53°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with five equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-54°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-55°. Co(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted CoO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Co(1) atom. In the second O site, O(6) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(3), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(2)Li2Mn2Co square pyramid,  a cornercorner with one O(4)Li2Mn2Co square pyramid,  a cornercorner with one O(7)Li2Mn2Co trigonal bipyramid, edges with two equivalent O(8)Li3Mn3 octahedra,  an edgeedge with one O(2)Li2Mn2Co square pyramid,  an edgeedge with one O(4)Li2Mn2Co square pyramid, and  an edgeedge with one O(7)Li2Mn2Co trigonal bipyramid. In the third O site, O(7) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(3), and one Co(1) atom to form distorted OLi2Mn2Co trigonal bipyramids that share  a cornercorner with one O(6)Li2Mn2Co square pyramid, corners with two equivalent O(4)Li2Mn2Co square pyramids, corners with four equivalent O(2)Li2Mn2Co square pyramids, edges with two equivalent O(8)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn2Co square pyramid, and  an edgeedge with one O(6)Li2Mn2Co square pyramid. In the fourth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form edge-sharing OLi3Mn3 octahedra. In the fifth O site, O(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Mn(2), one Mn(3), and one Co(1) atom. In the sixth O site, O(2) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(4)Li2Mn2Co square pyramid,  a cornercorner with one O(6)Li2Mn2Co square pyramid, corners with four equivalent O(7)Li2Mn2Co trigonal bipyramids, edges with two equivalent O(8)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn2Co square pyramid, and  an edgeedge with one O(6)Li2Mn2Co square pyramid. In the seventh O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom. In the eighth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(3), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(2)Li2Mn2Co square pyramid,  a cornercorner with one O(6)Li2Mn2Co square pyramid, corners with two equivalent O(7)Li2Mn2Co trigonal bipyramids, edges with two equivalent O(8)Li3Mn3 octahedra,  an edgeedge with one O(2)Li2Mn2Co square pyramid,  an edgeedge with one O(6)Li2Mn2Co square pyramid, and  an edgeedge with one O(7)Li2Mn2Co trigonal bipyramid. is represented by the CIF card [CIF]
data_Li3Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.831
_cell_length_b   5.831
_cell_length_c   9.545
_cell_angle_alpha   89.660
_cell_angle_beta   89.660
_cell_angle_gamma   119.146
_symmetry_Int_Tables_number   1
_cell_volume   283.384
_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  0.165  0.819  0.444  1.0
  Li  Li1  1  0.170  0.350  0.443  1.0
  Li  Li2  1  0.648  0.824  0.443  1.0
  Li  Li3  1  0.350  0.170  0.943  1.0
  Li  Li4  1  0.824  0.648  0.943  1.0
  Li  Li5  1  0.819  0.165  0.944  1.0
  Mn  Mn6  1  0.167  0.834  0.714  1.0
  Mn  Mn7  1  0.168  0.336  0.715  1.0
  Mn  Mn8  1  0.665  0.833  0.715  1.0
  Mn  Mn9  1  0.336  0.168  0.215  1.0
  Mn  Mn10  1  0.833  0.665  0.215  1.0
  Mn  Mn11  1  0.834  0.167  0.214  1.0
  Co  Co12  1  0.335  0.673  0.997  1.0
  Co  Co13  1  0.673  0.335  0.497  1.0
  O  O14  1  0.161  0.851  0.104  1.0
  O  O15  1  0.030  0.518  0.836  1.0
  O  O16  1  0.302  0.652  0.596  1.0
  O  O17  1  0.479  0.967  0.832  1.0
  O  O18  1  0.159  0.320  0.101  1.0
  O  O19  1  0.480  0.514  0.835  1.0
  O  O20  1  0.692  0.852  0.099  1.0
  O  O21  1  0.320  0.159  0.601  1.0
  O  O22  1  0.514  0.480  0.335  1.0
  O  O23  1  0.652  0.302  0.096  1.0
  O  O24  1  0.852  0.692  0.599  1.0
  O  O25  1  0.032  0.018  0.828  1.0
  O  O26  1  0.018  0.032  0.328  1.0
  O  O27  1  0.518  0.030  0.336  1.0
  O  O28  1  0.967  0.479  0.332  1.0
  O  O29  1  0.851  0.161  0.604  1.0
[/CIF]
.
The crystal structure described by Li3Mn3CoO8 crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-50°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with five equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-50°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with five equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and  a faceface with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-51°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-53°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with five equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-54°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-55°. Co(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form distorted CoO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Co(1) atom. In the second O site, O(6) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(3), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(2)Li2Mn2Co square pyramid,  a cornercorner with one O(4)Li2Mn2Co square pyramid,  a cornercorner with one O(7)Li2Mn2Co trigonal bipyramid, edges with two equivalent O(8)Li3Mn3 octahedra,  an edgeedge with one O(2)Li2Mn2Co square pyramid,  an edgeedge with one O(4)Li2Mn2Co square pyramid, and  an edgeedge with one O(7)Li2Mn2Co trigonal bipyramid. In the third O site, O(7) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(3), and one Co(1) atom to form distorted OLi2Mn2Co trigonal bipyramids that share  a cornercorner with one O(6)Li2Mn2Co square pyramid, corners with two equivalent O(4)Li2Mn2Co square pyramids, corners with four equivalent O(2)Li2Mn2Co square pyramids, edges with two equivalent O(8)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn2Co square pyramid, and  an edgeedge with one O(6)Li2Mn2Co square pyramid. In the fourth O site, O(8) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form edge-sharing OLi3Mn3 octahedra. In the fifth O site, O(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Mn(2), one Mn(3), and one Co(1) atom. In the sixth O site, O(2) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(4)Li2Mn2Co square pyramid,  a cornercorner with one O(6)Li2Mn2Co square pyramid, corners with four equivalent O(7)Li2Mn2Co trigonal bipyramids, edges with two equivalent O(8)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn2Co square pyramid, and  an edgeedge with one O(6)Li2Mn2Co square pyramid. In the seventh O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom. In the eighth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(3), and one Co(1) atom to form OLi2Mn2Co square pyramids that share  a cornercorner with one O(2)Li2Mn2Co square pyramid,  a cornercorner with one O(6)Li2Mn2Co square pyramid, corners with two equivalent O(7)Li2Mn2Co trigonal bipyramids, edges with two equivalent O(8)Li3Mn3 octahedra,  an edgeedge with one O(2)Li2Mn2Co square pyramid,  an edgeedge with one O(6)Li2Mn2Co square pyramid, and  an edgeedge with one O(7)Li2Mn2Co trigonal bipyramid. is represented by the CIF card [CIF]
data_Li3Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.831
_cell_length_b   5.831
_cell_length_c   9.545
_cell_angle_alpha   89.660
_cell_angle_beta   89.660
_cell_angle_gamma   119.146
_symmetry_Int_Tables_number   1
_cell_volume   283.384
_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  0.165  0.819  0.444  1.0
  Li  Li1  1  0.170  0.350  0.443  1.0
  Li  Li2  1  0.648  0.824  0.443  1.0
  Li  Li3  1  0.350  0.170  0.943  1.0
  Li  Li4  1  0.824  0.648  0.943  1.0
  Li  Li5  1  0.819  0.165  0.944  1.0
  Mn  Mn6  1  0.167  0.834  0.714  1.0
  Mn  Mn7  1  0.168  0.336  0.715  1.0
  Mn  Mn8  1  0.665  0.833  0.715  1.0
  Mn  Mn9  1  0.336  0.168  0.215  1.0
  Mn  Mn10  1  0.833  0.665  0.215  1.0
  Mn  Mn11  1  0.834  0.167  0.214  1.0
  Co  Co12  1  0.335  0.673  0.997  1.0
  Co  Co13  1  0.673  0.335  0.497  1.0
  O  O14  1  0.161  0.851  0.104  1.0
  O  O15  1  0.030  0.518  0.836  1.0
  O  O16  1  0.302  0.652  0.596  1.0
  O  O17  1  0.479  0.967  0.832  1.0
  O  O18  1  0.159  0.320  0.101  1.0
  O  O19  1  0.480  0.514  0.835  1.0
  O  O20  1  0.692  0.852  0.099  1.0
  O  O21  1  0.320  0.159  0.601  1.0
  O  O22  1  0.514  0.480  0.335  1.0
  O  O23  1  0.652  0.302  0.096  1.0
  O  O24  1  0.852  0.692  0.599  1.0
  O  O25  1  0.032  0.018  0.828  1.0
  O  O26  1  0.018  0.032  0.328  1.0
  O  O27  1  0.518  0.030  0.336  1.0
  O  O28  1  0.967  0.479  0.332  1.0
  O  O29  1  0.851  0.161  0.604  1.0
[/CIF]
.