The compound described by Li4Mn3CoO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  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 Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three 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(3), and two equivalent O(4) 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, corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 6-87°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 7-13°. In the second Mn site, Mn(2) 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 eight equivalent Li(2)O5 square pyramids, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. In the third Mn site, Mn(3) 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 six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 range from 1-7°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with four equivalent Li(2)O5 square pyramids, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with two equivalent Li(2)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Mn(1), one Mn(3), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(1)Li3Mn2Co octahedra, corners with three equivalent O(3)Li3Mn3 octahedra,  a cornercorner with one O(2)Li2Mn2Co square pyramid,  an edgeedge with one O(1)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with four equivalent O(4)Li3Mn2Co octahedra, and edges with three equivalent O(2)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), one Li(2), one Mn(1), one Mn(2), and one Co(1) atom to form distorted OLi2Mn2Co square pyramids that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li3Mn2Co octahedra, corners with three equivalent O(2)Li2Mn2Co square pyramids, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, and edges with three equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 2-83°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn2Co octahedra, corners with three equivalent O(3)Li3Mn3 octahedra,  a cornercorner with one O(2)Li2Mn2Co square pyramid,  an edgeedge with one O(3)Li3Mn3 octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(4)Li3Mn2Co octahedra, and edges with three equivalent O(2)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), two equivalent Li(2), one Mn(2), one Mn(3), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(4)Li3Mn2Co octahedra, corners with three equivalent O(2)Li2Mn2Co square pyramids,  an edgeedge with one O(4)Li3Mn2Co octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3Mn3 octahedra, and edges with two equivalent O(2)Li2Mn2Co square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.094
_cell_length_b   5.794
_cell_length_c   6.045
_cell_angle_alpha   61.644
_cell_angle_beta   76.871
_cell_angle_gamma   73.987
_symmetry_Int_Tables_number   1
_cell_volume   149.960
_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  0.497  0.758  0.237  1.0
  Li  Li1  1  0.486  0.739  0.780  1.0
  Li  Li2  1  0.503  0.242  0.763  1.0
  Li  Li3  1  0.514  0.261  0.220  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.766  0.857  0.886  1.0
  O  O9  1  0.793  0.882  0.340  1.0
  O  O10  1  0.769  0.356  0.399  1.0
  O  O11  1  0.765  0.378  0.882  1.0
  O  O12  1  0.231  0.644  0.601  1.0
  O  O13  1  0.235  0.622  0.118  1.0
  O  O14  1  0.234  0.143  0.114  1.0
  O  O15  1  0.207  0.118  0.660  1.0
[/CIF]
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The compound described by Li4Mn3CoO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  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 Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three 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(3), and two equivalent O(4) 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, corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 6-87°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 7-13°. In the second Mn site, Mn(2) 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 eight equivalent Li(2)O5 square pyramids, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. In the third Mn site, Mn(3) 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 six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(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 range from 1-7°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with four equivalent Li(2)O5 square pyramids, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with two equivalent Li(2)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Mn(1), one Mn(3), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(1)Li3Mn2Co octahedra, corners with three equivalent O(3)Li3Mn3 octahedra,  a cornercorner with one O(2)Li2Mn2Co square pyramid,  an edgeedge with one O(1)Li3Mn2Co octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with four equivalent O(4)Li3Mn2Co octahedra, and edges with three equivalent O(2)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), one Li(2), one Mn(1), one Mn(2), and one Co(1) atom to form distorted OLi2Mn2Co square pyramids that share  a cornercorner with one O(1)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn3 octahedra, corners with three equivalent O(4)Li3Mn2Co octahedra, corners with three equivalent O(2)Li2Mn2Co square pyramids, edges with two equivalent O(4)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, and edges with three equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 2-83°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Mn2Co octahedra, corners with three equivalent O(3)Li3Mn3 octahedra,  a cornercorner with one O(2)Li2Mn2Co square pyramid,  an edgeedge with one O(3)Li3Mn3 octahedra, edges with three equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(4)Li3Mn2Co octahedra, and edges with three equivalent O(2)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), two equivalent Li(2), one Mn(2), one Mn(3), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(4)Li3Mn2Co octahedra, corners with three equivalent O(2)Li2Mn2Co square pyramids,  an edgeedge with one O(4)Li3Mn2Co octahedra, edges with four equivalent O(1)Li3Mn2Co octahedra, edges with four equivalent O(3)Li3Mn3 octahedra, and edges with two equivalent O(2)Li2Mn2Co square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.094
_cell_length_b   5.794
_cell_length_c   6.045
_cell_angle_alpha   61.644
_cell_angle_beta   76.871
_cell_angle_gamma   73.987
_symmetry_Int_Tables_number   1
_cell_volume   149.960
_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  0.497  0.758  0.237  1.0
  Li  Li1  1  0.486  0.739  0.780  1.0
  Li  Li2  1  0.503  0.242  0.763  1.0
  Li  Li3  1  0.514  0.261  0.220  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.766  0.857  0.886  1.0
  O  O9  1  0.793  0.882  0.340  1.0
  O  O10  1  0.769  0.356  0.399  1.0
  O  O11  1  0.765  0.378  0.882  1.0
  O  O12  1  0.231  0.644  0.601  1.0
  O  O13  1  0.235  0.622  0.118  1.0
  O  O14  1  0.234  0.143  0.114  1.0
  O  O15  1  0.207  0.118  0.660  1.0
[/CIF]
.