The structure described by Li2MnCo3O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Mn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 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 Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi2Co3 square pyramids that share corners with five equivalent O(2)Li2Co3 square pyramids and edges with four equivalent O(3)Li2MnCo2 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Co(2) atoms to form OLi2MnCo2 square pyramids that share corners with five equivalent O(3)Li2MnCo2 square pyramids and edges with four equivalent O(2)Li2Co3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.656
_cell_length_b   5.656
_cell_length_c   5.828
_cell_angle_alpha   62.368
_cell_angle_beta   62.368
_cell_angle_gamma   60.443
_symmetry_Int_Tables_number   1
_cell_volume   136.837
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.239  0.730  0.798  1.0
  O  O7  1  0.730  0.239  0.798  1.0
  O  O8  1  0.730  0.730  0.795  1.0
  O  O9  1  0.232  0.232  0.790  1.0
  O  O10  1  0.768  0.768  0.210  1.0
  O  O11  1  0.270  0.270  0.205  1.0
  O  O12  1  0.270  0.761  0.202  1.0
  O  O13  1  0.761  0.270  0.202  1.0
[/CIF]
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The structure described by Li2MnCo3O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Mn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 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 Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi2Co3 square pyramids that share corners with five equivalent O(2)Li2Co3 square pyramids and edges with four equivalent O(3)Li2MnCo2 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Co(2) atoms to form OLi2MnCo2 square pyramids that share corners with five equivalent O(3)Li2MnCo2 square pyramids and edges with four equivalent O(2)Li2Co3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.656
_cell_length_b   5.656
_cell_length_c   5.828
_cell_angle_alpha   62.368
_cell_angle_beta   62.368
_cell_angle_gamma   60.443
_symmetry_Int_Tables_number   1
_cell_volume   136.837
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.239  0.730  0.798  1.0
  O  O7  1  0.730  0.239  0.798  1.0
  O  O8  1  0.730  0.730  0.795  1.0
  O  O9  1  0.232  0.232  0.790  1.0
  O  O10  1  0.768  0.768  0.210  1.0
  O  O11  1  0.270  0.270  0.205  1.0
  O  O12  1  0.270  0.761  0.202  1.0
  O  O13  1  0.761  0.270  0.202  1.0
[/CIF]
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