The material described by Li2Mn3O6 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form edge-sharing MnO6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted edge-sharing MnO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OLi2Mn3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OLi2Mn3 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OLi2Mn3 square pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.215
_cell_length_b   5.215
_cell_length_c   10.833
_cell_angle_alpha   71.158
_cell_angle_beta   71.158
_cell_angle_gamma   57.574
_symmetry_Int_Tables_number   1
_cell_volume   231.146
_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  0.234  0.407  0.242  1.0
  Li  Li1  1  0.580  0.722  0.240  1.0
  Li  Li2  1  0.407  0.234  0.742  1.0
  Li  Li3  1  0.722  0.580  0.740  1.0
  Mn  Mn4  1  0.331  0.178  0.003  1.0
  Mn  Mn5  1  0.178  0.331  0.503  1.0
  Mn  Mn6  1  0.003  0.849  0.989  1.0
  Mn  Mn7  1  0.514  0.666  0.506  1.0
  Mn  Mn8  1  0.849  0.003  0.489  1.0
  Mn  Mn9  1  0.666  0.514  0.006  1.0
  O  O10  1  0.983  0.481  0.108  1.0
  O  O11  1  0.796  0.322  0.612  1.0
  O  O12  1  0.231  0.042  0.403  1.0
  O  O13  1  0.042  0.231  0.903  1.0
  O  O14  1  0.615  0.127  0.099  1.0
  O  O15  1  0.365  0.541  0.891  1.0
  O  O16  1  0.481  0.983  0.608  1.0
  O  O17  1  0.541  0.365  0.391  1.0
  O  O18  1  0.902  0.664  0.390  1.0
  O  O19  1  0.664  0.902  0.890  1.0
  O  O20  1  0.322  0.796  0.112  1.0
  O  O21  1  0.127  0.615  0.599  1.0
[/CIF]
.
The material described by Li2Mn3O6 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form edge-sharing MnO6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted edge-sharing MnO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OLi2Mn3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OLi2Mn3 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OLi2Mn3 square pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.215
_cell_length_b   5.215
_cell_length_c   10.833
_cell_angle_alpha   71.158
_cell_angle_beta   71.158
_cell_angle_gamma   57.574
_symmetry_Int_Tables_number   1
_cell_volume   231.146
_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  0.234  0.407  0.242  1.0
  Li  Li1  1  0.580  0.722  0.240  1.0
  Li  Li2  1  0.407  0.234  0.742  1.0
  Li  Li3  1  0.722  0.580  0.740  1.0
  Mn  Mn4  1  0.331  0.178  0.003  1.0
  Mn  Mn5  1  0.178  0.331  0.503  1.0
  Mn  Mn6  1  0.003  0.849  0.989  1.0
  Mn  Mn7  1  0.514  0.666  0.506  1.0
  Mn  Mn8  1  0.849  0.003  0.489  1.0
  Mn  Mn9  1  0.666  0.514  0.006  1.0
  O  O10  1  0.983  0.481  0.108  1.0
  O  O11  1  0.796  0.322  0.612  1.0
  O  O12  1  0.231  0.042  0.403  1.0
  O  O13  1  0.042  0.231  0.903  1.0
  O  O14  1  0.615  0.127  0.099  1.0
  O  O15  1  0.365  0.541  0.891  1.0
  O  O16  1  0.481  0.983  0.608  1.0
  O  O17  1  0.541  0.365  0.391  1.0
  O  O18  1  0.902  0.664  0.390  1.0
  O  O19  1  0.664  0.902  0.890  1.0
  O  O20  1  0.322  0.796  0.112  1.0
  O  O21  1  0.127  0.615  0.599  1.0
[/CIF]
.