The material described by Li2MnCo3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), and two equivalent Co(1) atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with three equivalent O(2)LiCo3 trigonal pyramids, corners with nine equivalent O(1)LiMnCo2 trigonal pyramids,  an edgeedge with one O(2)LiCo3 trigonal pyramid, and edges with two equivalent O(1)LiMnCo2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with three equivalent O(2)LiCo3 trigonal pyramids, corners with nine equivalent O(1)LiMnCo2 trigonal pyramids, and edges with three equivalent O(1)LiMnCo2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2MnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.806
_cell_length_b   5.806
_cell_length_c   5.806
_cell_angle_alpha   60.134
_cell_angle_beta   60.134
_cell_angle_gamma   60.134
_symmetry_Int_Tables_number   1
_cell_volume   138.839
_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  0.875  0.875  0.875  1.0
  Li  Li1  1  0.125  0.125  0.125  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.290  0.734  0.734  1.0
  O  O7  1  0.734  0.290  0.734  1.0
  O  O8  1  0.262  0.262  0.262  1.0
  O  O9  1  0.734  0.734  0.290  1.0
  O  O10  1  0.266  0.266  0.710  1.0
  O  O11  1  0.738  0.738  0.738  1.0
  O  O12  1  0.266  0.710  0.266  1.0
  O  O13  1  0.710  0.266  0.266  1.0
[/CIF]
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The material described by Li2MnCo3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), and two equivalent Co(1) atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with three equivalent O(2)LiCo3 trigonal pyramids, corners with nine equivalent O(1)LiMnCo2 trigonal pyramids,  an edgeedge with one O(2)LiCo3 trigonal pyramid, and edges with two equivalent O(1)LiMnCo2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with three equivalent O(2)LiCo3 trigonal pyramids, corners with nine equivalent O(1)LiMnCo2 trigonal pyramids, and edges with three equivalent O(1)LiMnCo2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2MnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.806
_cell_length_b   5.806
_cell_length_c   5.806
_cell_angle_alpha   60.134
_cell_angle_beta   60.134
_cell_angle_gamma   60.134
_symmetry_Int_Tables_number   1
_cell_volume   138.839
_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  0.875  0.875  0.875  1.0
  Li  Li1  1  0.125  0.125  0.125  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.290  0.734  0.734  1.0
  O  O7  1  0.734  0.290  0.734  1.0
  O  O8  1  0.262  0.262  0.262  1.0
  O  O9  1  0.734  0.734  0.290  1.0
  O  O10  1  0.266  0.266  0.710  1.0
  O  O11  1  0.738  0.738  0.738  1.0
  O  O12  1  0.266  0.710  0.266  1.0
  O  O13  1  0.710  0.266  0.266  1.0
[/CIF]
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