The material described by Li3MnCo3O8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share edges with six equivalent Li(1)O6 octahedra 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)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi2MnCo2 square pyramids that share corners with nine equivalent O(1)Li2MnCo2 square pyramids, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(1)Li2MnCo2 square pyramids. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with six equivalent O(2)Li3Co3 octahedra and edges with twelve equivalent O(1)Li2MnCo2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3MnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.835
_cell_length_b   5.835
_cell_length_c   5.835
_cell_angle_alpha   58.223
_cell_angle_beta   58.223
_cell_angle_gamma   58.223
_symmetry_Int_Tables_number   1
_cell_volume   134.728
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Co  Co4  1  0.500  0.500  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Co  Co6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.764  0.258  0.764  1.0
  O  O8  1  0.258  0.764  0.764  1.0
  O  O9  1  0.764  0.764  0.258  1.0
  O  O10  1  0.262  0.262  0.262  1.0
  O  O11  1  0.738  0.738  0.738  1.0
  O  O12  1  0.236  0.236  0.742  1.0
  O  O13  1  0.742  0.236  0.236  1.0
  O  O14  1  0.236  0.742  0.236  1.0
[/CIF]
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The material described by Li3MnCo3O8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share edges with six equivalent Li(1)O6 octahedra 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)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi2MnCo2 square pyramids that share corners with nine equivalent O(1)Li2MnCo2 square pyramids, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(1)Li2MnCo2 square pyramids. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with six equivalent O(2)Li3Co3 octahedra and edges with twelve equivalent O(1)Li2MnCo2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3MnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.835
_cell_length_b   5.835
_cell_length_c   5.835
_cell_angle_alpha   58.223
_cell_angle_beta   58.223
_cell_angle_gamma   58.223
_symmetry_Int_Tables_number   1
_cell_volume   134.728
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Co  Co4  1  0.500  0.500  0.000  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Co  Co6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.764  0.258  0.764  1.0
  O  O8  1  0.258  0.764  0.764  1.0
  O  O9  1  0.764  0.764  0.258  1.0
  O  O10  1  0.262  0.262  0.262  1.0
  O  O11  1  0.738  0.738  0.738  1.0
  O  O12  1  0.236  0.236  0.742  1.0
  O  O13  1  0.742  0.236  0.236  1.0
  O  O14  1  0.236  0.742  0.236  1.0
[/CIF]
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