The crystal structure described by Li3MnO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted corner-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. Mn(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi3Mn2 trigonal bipyramids that share corners with two equivalent O(1)Li3Mn2 trigonal bipyramids, corners with three equivalent O(2)Li4Mn trigonal bipyramids,  an edgeedge with one O(1)Li3Mn2 trigonal bipyramid, and  an edgeedge with one O(2)Li4Mn trigonal bipyramid. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Mn(1) atom to form OLi4Mn trigonal bipyramids that share corners with two equivalent O(2)Li4Mn trigonal bipyramids, corners with three equivalent O(1)Li3Mn2 trigonal bipyramids, and  an edgeedge with one O(1)Li3Mn2 trigonal bipyramid. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.955
_cell_length_b   5.169
_cell_length_c   5.579
_cell_angle_alpha   75.274
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.675
_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  0.782  0.940  0.910  1.0
  Li  Li1  1  0.004  0.866  0.669  1.0
  Li  Li2  1  0.257  0.933  0.570  1.0
  Li  Li3  1  0.718  0.440  0.910  1.0
  Li  Li4  1  0.757  0.567  0.430  1.0
  Li  Li5  1  0.496  0.366  0.669  1.0
  Li  Li6  1  0.504  0.634  0.331  1.0
  Li  Li7  1  0.243  0.433  0.570  1.0
  Li  Li8  1  0.282  0.560  0.090  1.0
  Li  Li9  1  0.743  0.067  0.430  1.0
  Li  Li10  1  0.996  0.134  0.331  1.0
  Li  Li11  1  0.218  0.060  0.090  1.0
  Mn  Mn12  1  0.497  0.830  0.821  1.0
  Mn  Mn13  1  0.003  0.330  0.821  1.0
  Mn  Mn14  1  0.997  0.670  0.179  1.0
  Mn  Mn15  1  0.503  0.170  0.179  1.0
  O  O16  1  0.893  0.614  0.894  1.0
  O  O17  1  0.365  0.595  0.766  1.0
  O  O18  1  0.619  0.737  0.596  1.0
  O  O19  1  0.119  0.763  0.404  1.0
  O  O20  1  0.865  0.905  0.234  1.0
  O  O21  1  0.393  0.886  0.106  1.0
  O  O22  1  0.607  0.114  0.894  1.0
  O  O23  1  0.135  0.095  0.766  1.0
  O  O24  1  0.881  0.237  0.596  1.0
  O  O25  1  0.381  0.263  0.404  1.0
  O  O26  1  0.635  0.405  0.234  1.0
  O  O27  1  0.107  0.386  0.106  1.0
[/CIF]
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The crystal structure described by Li3MnO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted corner-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. Mn(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi3Mn2 trigonal bipyramids that share corners with two equivalent O(1)Li3Mn2 trigonal bipyramids, corners with three equivalent O(2)Li4Mn trigonal bipyramids,  an edgeedge with one O(1)Li3Mn2 trigonal bipyramid, and  an edgeedge with one O(2)Li4Mn trigonal bipyramid. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Mn(1) atom to form OLi4Mn trigonal bipyramids that share corners with two equivalent O(2)Li4Mn trigonal bipyramids, corners with three equivalent O(1)Li3Mn2 trigonal bipyramids, and  an edgeedge with one O(1)Li3Mn2 trigonal bipyramid. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.955
_cell_length_b   5.169
_cell_length_c   5.579
_cell_angle_alpha   75.274
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.675
_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  0.782  0.940  0.910  1.0
  Li  Li1  1  0.004  0.866  0.669  1.0
  Li  Li2  1  0.257  0.933  0.570  1.0
  Li  Li3  1  0.718  0.440  0.910  1.0
  Li  Li4  1  0.757  0.567  0.430  1.0
  Li  Li5  1  0.496  0.366  0.669  1.0
  Li  Li6  1  0.504  0.634  0.331  1.0
  Li  Li7  1  0.243  0.433  0.570  1.0
  Li  Li8  1  0.282  0.560  0.090  1.0
  Li  Li9  1  0.743  0.067  0.430  1.0
  Li  Li10  1  0.996  0.134  0.331  1.0
  Li  Li11  1  0.218  0.060  0.090  1.0
  Mn  Mn12  1  0.497  0.830  0.821  1.0
  Mn  Mn13  1  0.003  0.330  0.821  1.0
  Mn  Mn14  1  0.997  0.670  0.179  1.0
  Mn  Mn15  1  0.503  0.170  0.179  1.0
  O  O16  1  0.893  0.614  0.894  1.0
  O  O17  1  0.365  0.595  0.766  1.0
  O  O18  1  0.619  0.737  0.596  1.0
  O  O19  1  0.119  0.763  0.404  1.0
  O  O20  1  0.865  0.905  0.234  1.0
  O  O21  1  0.393  0.886  0.106  1.0
  O  O22  1  0.607  0.114  0.894  1.0
  O  O23  1  0.135  0.095  0.766  1.0
  O  O24  1  0.881  0.237  0.596  1.0
  O  O25  1  0.381  0.263  0.404  1.0
  O  O26  1  0.635  0.405  0.234  1.0
  O  O27  1  0.107  0.386  0.106  1.0
[/CIF]
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