The crystal structure described by Li2Mn3O6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with five equivalent Mn(2)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-44°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with eight equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the second Mn site, Mn(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(2)LiMn3 trigonal pyramids, and edges with three equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 11-21°. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Mn(2) atoms to form distorted OLi3Mn3 octahedra that share corners with three equivalent O(2)LiMn3 trigonal pyramids, edges with six equivalent O(3)Li3Mn3 octahedra, and edges with three equivalent O(2)LiMn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.882
_cell_length_b   5.173
_cell_length_c   7.453
_cell_angle_alpha   79.132
_cell_angle_beta   78.856
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   106.962
_cell_formula_units_Z   1
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  0.182  0.072  0.635  1.0
  Li  Li1  1  0.818  0.928  0.364  1.0
  Mn  Mn2  1  1.000  0.000  0.000  1.0
  Mn  Mn3  1  0.649  0.550  0.702  1.0
  Mn  Mn4  1  0.351  0.450  0.298  1.0
  O  O5  1  0.429  0.120  0.142  1.0
  O  O6  1  0.571  0.880  0.858  1.0
  O  O7  1  0.909  0.672  0.182  1.0
  O  O8  1  0.091  0.328  0.818  1.0
  O  O9  1  0.773  0.267  0.453  1.0
  O  O10  1  0.227  0.733  0.547  1.0
[/CIF]
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The crystal structure described by Li2Mn3O6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with five equivalent Mn(2)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-44°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with eight equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the second Mn site, Mn(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with five equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(2)LiMn3 trigonal pyramids, and edges with three equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 11-21°. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Mn(2) atoms to form distorted OLi3Mn3 octahedra that share corners with three equivalent O(2)LiMn3 trigonal pyramids, edges with six equivalent O(3)Li3Mn3 octahedra, and edges with three equivalent O(2)LiMn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.882
_cell_length_b   5.173
_cell_length_c   7.453
_cell_angle_alpha   79.132
_cell_angle_beta   78.856
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   106.962
_cell_formula_units_Z   1
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  0.182  0.072  0.635  1.0
  Li  Li1  1  0.818  0.928  0.364  1.0
  Mn  Mn2  1  1.000  0.000  0.000  1.0
  Mn  Mn3  1  0.649  0.550  0.702  1.0
  Mn  Mn4  1  0.351  0.450  0.298  1.0
  O  O5  1  0.429  0.120  0.142  1.0
  O  O6  1  0.571  0.880  0.858  1.0
  O  O7  1  0.909  0.672  0.182  1.0
  O  O8  1  0.091  0.328  0.818  1.0
  O  O9  1  0.773  0.267  0.453  1.0
  O  O10  1  0.227  0.733  0.547  1.0
[/CIF]
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