The material structure described by Li2MnO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. Mn(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li5Mn octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with five equivalent O(3)Li3Mn3 octahedra, and edges with five equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second O site, O(2) is bonded to two equivalent Li(3), three equivalent Li(1), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li5Mn octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with five equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li5Mn octahedra, edges with two equivalent O(2)Li5Mn octahedra, edges with five equivalent O(3)Li3Mn3 octahedra, and edges with five equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.892
_cell_length_b   7.721
_cell_length_c   5.095
_cell_angle_alpha   76.574
_cell_angle_beta   73.715
_cell_angle_gamma   79.329
_symmetry_Int_Tables_number   1
_cell_volume   105.362
_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  0.658  0.187  0.492  1.0
  Li  Li1  1  0.008  0.480  0.508  1.0
  Li  Li2  1  0.333  0.833  0.500  1.0
  Li  Li3  1  0.333  0.333  1.000  1.0
  Mn  Mn4  1  0.001  0.011  0.988  1.0
  Mn  Mn5  1  0.665  0.656  0.012  1.0
  O  O6  1  0.360  0.069  0.216  1.0
  O  O7  1  0.660  0.438  0.242  1.0
  O  O8  1  0.015  0.753  0.218  1.0
  O  O9  1  0.007  0.229  0.758  1.0
  O  O10  1  0.307  0.598  0.784  1.0
  O  O11  1  0.651  0.914  0.782  1.0
[/CIF]
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The material structure described by Li2MnO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. Mn(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li5Mn octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with five equivalent O(3)Li3Mn3 octahedra, and edges with five equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second O site, O(2) is bonded to two equivalent Li(3), three equivalent Li(1), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li5Mn octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with five equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li5Mn octahedra, edges with two equivalent O(2)Li5Mn octahedra, edges with five equivalent O(3)Li3Mn3 octahedra, and edges with five equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.892
_cell_length_b   7.721
_cell_length_c   5.095
_cell_angle_alpha   76.574
_cell_angle_beta   73.715
_cell_angle_gamma   79.329
_symmetry_Int_Tables_number   1
_cell_volume   105.362
_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  0.658  0.187  0.492  1.0
  Li  Li1  1  0.008  0.480  0.508  1.0
  Li  Li2  1  0.333  0.833  0.500  1.0
  Li  Li3  1  0.333  0.333  1.000  1.0
  Mn  Mn4  1  0.001  0.011  0.988  1.0
  Mn  Mn5  1  0.665  0.656  0.012  1.0
  O  O6  1  0.360  0.069  0.216  1.0
  O  O7  1  0.660  0.438  0.242  1.0
  O  O8  1  0.015  0.753  0.218  1.0
  O  O9  1  0.007  0.229  0.758  1.0
  O  O10  1  0.307  0.598  0.784  1.0
  O  O11  1  0.651  0.914  0.782  1.0
[/CIF]
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