The material structure described by Li3MnO3 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1) and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. Mn(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form distorted OLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li4Mn trigonal bipyramids,  an edgeedge with one O(1)Li4Mn2 octahedra, and edges with six equivalent O(2)Li4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the second O site, O(2) is bonded to one Li(1), three equivalent Li(2), and one Mn(1) atom to form OLi4Mn trigonal bipyramids that share  a cornercorner with one O(1)Li4Mn2 octahedra, corners with six equivalent O(2)Li4Mn trigonal bipyramids, edges with three equivalent O(1)Li4Mn2 octahedra, and  an edgeedge with one O(2)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Li3MnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.472
_cell_length_b   8.931
_cell_length_c   8.930
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.857
_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  0.000  0.173  0.173  1.0
  Li  Li1  1  0.500  0.327  0.673  1.0
  Li  Li2  1  0.500  0.673  0.327  1.0
  Li  Li3  1  1.000  0.827  0.827  1.0
  Li  Li4  1  0.500  0.095  0.355  1.0
  Li  Li5  1  1.000  0.145  0.595  1.0
  Li  Li6  1  0.500  0.355  0.095  1.0
  Li  Li7  1  0.000  0.405  0.855  1.0
  Li  Li8  1  0.000  0.595  0.145  1.0
  Li  Li9  1  0.500  0.645  0.905  1.0
  Li  Li10  1  0.000  0.855  0.405  1.0
  Li  Li11  1  0.500  0.905  0.645  1.0
  Mn  Mn12  1  1.000  0.615  0.615  1.0
  Mn  Mn13  1  0.500  0.885  0.115  1.0
  Mn  Mn14  1  0.500  0.115  0.885  1.0
  Mn  Mn15  1  1.000  0.385  0.385  1.0
  O  O16  1  0.500  0.102  0.102  1.0
  O  O17  1  1.000  0.398  0.602  1.0
  O  O18  1  1.000  0.602  0.398  1.0
  O  O19  1  0.500  0.898  0.898  1.0
  O  O20  1  0.500  0.113  0.679  1.0
  O  O21  1  0.000  0.179  0.387  1.0
  O  O22  1  0.500  0.321  0.887  1.0
  O  O23  1  0.000  0.387  0.179  1.0
  O  O24  1  1.000  0.613  0.821  1.0
  O  O25  1  0.500  0.679  0.113  1.0
  O  O26  1  1.000  0.821  0.613  1.0
  O  O27  1  0.500  0.887  0.321  1.0
[/CIF]
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The material structure described by Li3MnO3 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1) and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. Mn(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form distorted OLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li4Mn trigonal bipyramids,  an edgeedge with one O(1)Li4Mn2 octahedra, and edges with six equivalent O(2)Li4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the second O site, O(2) is bonded to one Li(1), three equivalent Li(2), and one Mn(1) atom to form OLi4Mn trigonal bipyramids that share  a cornercorner with one O(1)Li4Mn2 octahedra, corners with six equivalent O(2)Li4Mn trigonal bipyramids, edges with three equivalent O(1)Li4Mn2 octahedra, and  an edgeedge with one O(2)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Li3MnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.472
_cell_length_b   8.931
_cell_length_c   8.930
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.857
_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  0.000  0.173  0.173  1.0
  Li  Li1  1  0.500  0.327  0.673  1.0
  Li  Li2  1  0.500  0.673  0.327  1.0
  Li  Li3  1  1.000  0.827  0.827  1.0
  Li  Li4  1  0.500  0.095  0.355  1.0
  Li  Li5  1  1.000  0.145  0.595  1.0
  Li  Li6  1  0.500  0.355  0.095  1.0
  Li  Li7  1  0.000  0.405  0.855  1.0
  Li  Li8  1  0.000  0.595  0.145  1.0
  Li  Li9  1  0.500  0.645  0.905  1.0
  Li  Li10  1  0.000  0.855  0.405  1.0
  Li  Li11  1  0.500  0.905  0.645  1.0
  Mn  Mn12  1  1.000  0.615  0.615  1.0
  Mn  Mn13  1  0.500  0.885  0.115  1.0
  Mn  Mn14  1  0.500  0.115  0.885  1.0
  Mn  Mn15  1  1.000  0.385  0.385  1.0
  O  O16  1  0.500  0.102  0.102  1.0
  O  O17  1  1.000  0.398  0.602  1.0
  O  O18  1  1.000  0.602  0.398  1.0
  O  O19  1  0.500  0.898  0.898  1.0
  O  O20  1  0.500  0.113  0.679  1.0
  O  O21  1  0.000  0.179  0.387  1.0
  O  O22  1  0.500  0.321  0.887  1.0
  O  O23  1  0.000  0.387  0.179  1.0
  O  O24  1  1.000  0.613  0.821  1.0
  O  O25  1  0.500  0.679  0.113  1.0
  O  O26  1  1.000  0.821  0.613  1.0
  O  O27  1  0.500  0.887  0.321  1.0
[/CIF]
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