The material described by LiMnCo3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Li site, Li(2) is bonded to two equivalent O(6) and four equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Mn site, Mn(2) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CoO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(3) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Co(2) and two equivalent Co(3) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Co(3) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), and two equivalent Co(3) atoms. is represented by the CIF file [CIF]
data_LiMnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.675
_cell_length_b   5.712
_cell_length_c   6.003
_cell_angle_alpha   118.288
_cell_angle_beta   90.069
_cell_angle_gamma   119.745
_symmetry_Int_Tables_number   1
_cell_volume   141.470
_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
  Co  Co0  1  0.500  1.000  1.000  1.0
  Co  Co1  1  0.500  0.500  0.000  1.0
  Co  Co2  1  0.000  0.500  1.000  1.0
  Li  Li3  1  0.500  1.000  0.500  1.0
  Mn  Mn4  1  0.000  0.000  1.000  1.0
  O  O5  1  0.261  0.522  0.809  1.0
  O  O6  1  0.739  0.478  0.191  1.0
  O  O7  1  0.725  0.956  0.194  1.0
  O  O8  1  0.230  0.955  0.195  1.0
  O  O9  1  0.235  0.469  0.199  1.0
  O  O10  1  0.765  0.531  0.801  1.0
  O  O11  1  0.770  0.045  0.805  1.0
  O  O12  1  0.275  0.044  0.806  1.0
[/CIF]
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The material described by LiMnCo3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Li site, Li(2) is bonded to two equivalent O(6) and four equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Mn site, Mn(2) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CoO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(3) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Co(2) and two equivalent Co(3) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Co(3) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), and two equivalent Co(3) atoms. is represented by the CIF file [CIF]
data_LiMnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.675
_cell_length_b   5.712
_cell_length_c   6.003
_cell_angle_alpha   118.288
_cell_angle_beta   90.069
_cell_angle_gamma   119.745
_symmetry_Int_Tables_number   1
_cell_volume   141.470
_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
  Co  Co0  1  0.500  1.000  1.000  1.0
  Co  Co1  1  0.500  0.500  0.000  1.0
  Co  Co2  1  0.000  0.500  1.000  1.0
  Li  Li3  1  0.500  1.000  0.500  1.0
  Mn  Mn4  1  0.000  0.000  1.000  1.0
  O  O5  1  0.261  0.522  0.809  1.0
  O  O6  1  0.739  0.478  0.191  1.0
  O  O7  1  0.725  0.956  0.194  1.0
  O  O8  1  0.230  0.955  0.195  1.0
  O  O9  1  0.235  0.469  0.199  1.0
  O  O10  1  0.765  0.531  0.801  1.0
  O  O11  1  0.770  0.045  0.805  1.0
  O  O12  1  0.275  0.044  0.806  1.0
[/CIF]
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