The crystal structure described by LiMnO2 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent O(1) and three equivalent O(2) atoms. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form edge-sharing MnO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and three equivalent Mn(1) atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with seven equivalent O(2)Li3Mn3 octahedra, corners with four equivalent O(1)Li2Mn3 trigonal bipyramids, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with two equivalent O(1)Li2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form distorted OLi3Mn3 octahedra that share corners with seven equivalent O(1)Li2Mn3 trigonal bipyramids, edges with six equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(1)Li2Mn3 trigonal bipyramids. is represented by the CIF file [CIF]
data_LiMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.939
_cell_length_b   2.939
_cell_length_c   10.147
_cell_angle_alpha   94.405
_cell_angle_beta   94.403
_cell_angle_gamma   115.607
_symmetry_Int_Tables_number   1
_cell_volume   78.216
_cell_formula_units_Z   2
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  0.221  0.528  0.758  1.0
  Li  Li1  1  0.027  0.721  0.258  1.0
  Mn  Mn2  1  0.755  0.165  0.501  1.0
  Mn  Mn3  1  0.665  0.255  0.001  1.0
  O  O4  1  0.468  0.694  0.113  1.0
  O  O5  1  0.194  0.968  0.613  1.0
  O  O6  1  0.866  0.821  0.887  1.0
  O  O7  1  0.321  0.366  0.387  1.0
[/CIF]
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The crystal structure described by LiMnO2 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent O(1) and three equivalent O(2) atoms. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form edge-sharing MnO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and three equivalent Mn(1) atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with seven equivalent O(2)Li3Mn3 octahedra, corners with four equivalent O(1)Li2Mn3 trigonal bipyramids, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with two equivalent O(1)Li2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form distorted OLi3Mn3 octahedra that share corners with seven equivalent O(1)Li2Mn3 trigonal bipyramids, edges with six equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(1)Li2Mn3 trigonal bipyramids. is represented by the CIF file [CIF]
data_LiMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.939
_cell_length_b   2.939
_cell_length_c   10.147
_cell_angle_alpha   94.405
_cell_angle_beta   94.403
_cell_angle_gamma   115.607
_symmetry_Int_Tables_number   1
_cell_volume   78.216
_cell_formula_units_Z   2
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  0.221  0.528  0.758  1.0
  Li  Li1  1  0.027  0.721  0.258  1.0
  Mn  Mn2  1  0.755  0.165  0.501  1.0
  Mn  Mn3  1  0.665  0.255  0.001  1.0
  O  O4  1  0.468  0.694  0.113  1.0
  O  O5  1  0.194  0.968  0.613  1.0
  O  O6  1  0.866  0.821  0.887  1.0
  O  O7  1  0.321  0.366  0.387  1.0
[/CIF]
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