The crystal structure described by LiMnO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_LiMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.646
_cell_length_b   5.646
_cell_length_c   6.098
_cell_angle_alpha   117.586
_cell_angle_beta   117.586
_cell_angle_gamma   89.956
_symmetry_Int_Tables_number   1
_cell_volume   146.937
_cell_formula_units_Z   4
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  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.500  0.000  1.0
  Mn  Mn6  1  0.500  0.000  0.500  1.0
  Mn  Mn7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.252  0.771  0.504  1.0
  O  O9  1  0.234  0.252  0.004  1.0
  O  O10  1  0.748  0.229  0.496  1.0
  O  O11  1  0.748  0.766  0.496  1.0
  O  O12  1  0.229  0.748  0.996  1.0
  O  O13  1  0.766  0.748  0.996  1.0
  O  O14  1  0.771  0.252  0.004  1.0
  O  O15  1  0.252  0.234  0.504  1.0
[/CIF]
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The crystal structure described by LiMnO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_LiMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.646
_cell_length_b   5.646
_cell_length_c   6.098
_cell_angle_alpha   117.586
_cell_angle_beta   117.586
_cell_angle_gamma   89.956
_symmetry_Int_Tables_number   1
_cell_volume   146.937
_cell_formula_units_Z   4
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  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.500  0.000  1.0
  Mn  Mn6  1  0.500  0.000  0.500  1.0
  Mn  Mn7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.252  0.771  0.504  1.0
  O  O9  1  0.234  0.252  0.004  1.0
  O  O10  1  0.748  0.229  0.496  1.0
  O  O11  1  0.748  0.766  0.496  1.0
  O  O12  1  0.229  0.748  0.996  1.0
  O  O13  1  0.766  0.748  0.996  1.0
  O  O14  1  0.771  0.252  0.004  1.0
  O  O15  1  0.252  0.234  0.504  1.0
[/CIF]
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