The material structure described by Li2Mn2CoO8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. 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)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with four equivalent Mn(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Co(1) atom to form distorted corner-sharing OLiMn2Co trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Co(1) atom. is represented by the CIF file [CIF]
data_Li2Mn2CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.865
_cell_length_b   5.890
_cell_length_c   5.771
_cell_angle_alpha   90.000
_cell_angle_beta   60.529
_cell_angle_gamma   121.259
_symmetry_Int_Tables_number   1
_cell_volume   139.375
_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  0.247  0.121  0.126  1.0
  Li  Li1  1  0.753  0.879  0.874  1.0
  Mn  Mn2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Co  Co4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.010  0.712  0.245  1.0
  O  O6  1  0.976  0.262  0.262  1.0
  O  O7  1  0.539  0.238  0.709  1.0
  O  O8  1  0.539  0.238  0.251  1.0
  O  O9  1  0.990  0.288  0.755  1.0
  O  O10  1  0.024  0.738  0.738  1.0
  O  O11  1  0.461  0.762  0.291  1.0
  O  O12  1  0.461  0.762  0.749  1.0
[/CIF]
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The material structure described by Li2Mn2CoO8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. 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)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with four equivalent Mn(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Co(1) atom to form distorted corner-sharing OLiMn2Co trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Co(1) atom. is represented by the CIF file [CIF]
data_Li2Mn2CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.865
_cell_length_b   5.890
_cell_length_c   5.771
_cell_angle_alpha   90.000
_cell_angle_beta   60.529
_cell_angle_gamma   121.259
_symmetry_Int_Tables_number   1
_cell_volume   139.375
_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  0.247  0.121  0.126  1.0
  Li  Li1  1  0.753  0.879  0.874  1.0
  Mn  Mn2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Co  Co4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.010  0.712  0.245  1.0
  O  O6  1  0.976  0.262  0.262  1.0
  O  O7  1  0.539  0.238  0.709  1.0
  O  O8  1  0.539  0.238  0.251  1.0
  O  O9  1  0.990  0.288  0.755  1.0
  O  O10  1  0.024  0.738  0.738  1.0
  O  O11  1  0.461  0.762  0.291  1.0
  O  O12  1  0.461  0.762  0.749  1.0
[/CIF]
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