The compound described by LiMn3O6 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 4-coordinate geometry to one O(4), one O(6), two equivalent O(2), and two equivalent O(5) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Mn site, Mn(3) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the fourth O site, O(4) 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(6)LiMn3 tetrahedra, corners with two equivalent O(4)LiMn3 trigonal pyramids, edges with two equivalent O(5)Li2Mn3 square pyramids, and  an edgeedge with one O(6)LiMn3 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Mn(2), and two equivalent Mn(3) atoms to form OLi2Mn3 square pyramids that share corners with two equivalent O(6)LiMn3 tetrahedra, edges with two equivalent O(5)Li2Mn3 square pyramids, edges with two equivalent O(6)LiMn3 tetrahedra, and edges with two equivalent O(4)LiMn3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Mn(3), and two equivalent Mn(2) atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent O(5)Li2Mn3 square pyramids, corners with two equivalent O(6)LiMn3 tetrahedra, corners with three equivalent O(4)LiMn3 trigonal pyramids, edges with two equivalent O(5)Li2Mn3 square pyramids, and  an edgeedge with one O(4)LiMn3 trigonal pyramid. is represented by the CIF file [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.117
_cell_length_b   7.117
_cell_length_c   5.028
_cell_angle_alpha   89.522
_cell_angle_beta   89.522
_cell_angle_gamma   23.661
_symmetry_Int_Tables_number   1
_cell_volume   102.209
_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  0.793  0.793  0.072  1.0
  Mn  Mn1  1  0.003  0.003  0.003  1.0
  Mn  Mn2  1  0.343  0.343  0.545  1.0
  Mn  Mn3  1  0.654  0.654  0.470  1.0
  O  O4  1  0.574  0.574  0.159  1.0
  O  O5  1  0.423  0.423  0.861  1.0
  O  O6  1  0.094  0.094  0.646  1.0
  O  O7  1  0.900  0.900  0.354  1.0
  O  O8  1  0.234  0.234  0.297  1.0
  O  O9  1  0.767  0.767  0.707  1.0
[/CIF]
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The compound described by LiMn3O6 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 4-coordinate geometry to one O(4), one O(6), two equivalent O(2), and two equivalent O(5) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Mn site, Mn(3) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the fourth O site, O(4) 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(6)LiMn3 tetrahedra, corners with two equivalent O(4)LiMn3 trigonal pyramids, edges with two equivalent O(5)Li2Mn3 square pyramids, and  an edgeedge with one O(6)LiMn3 tetrahedra. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Mn(2), and two equivalent Mn(3) atoms to form OLi2Mn3 square pyramids that share corners with two equivalent O(6)LiMn3 tetrahedra, edges with two equivalent O(5)Li2Mn3 square pyramids, edges with two equivalent O(6)LiMn3 tetrahedra, and edges with two equivalent O(4)LiMn3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Mn(3), and two equivalent Mn(2) atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent O(5)Li2Mn3 square pyramids, corners with two equivalent O(6)LiMn3 tetrahedra, corners with three equivalent O(4)LiMn3 trigonal pyramids, edges with two equivalent O(5)Li2Mn3 square pyramids, and  an edgeedge with one O(4)LiMn3 trigonal pyramid. is represented by the CIF file [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.117
_cell_length_b   7.117
_cell_length_c   5.028
_cell_angle_alpha   89.522
_cell_angle_beta   89.522
_cell_angle_gamma   23.661
_symmetry_Int_Tables_number   1
_cell_volume   102.209
_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  0.793  0.793  0.072  1.0
  Mn  Mn1  1  0.003  0.003  0.003  1.0
  Mn  Mn2  1  0.343  0.343  0.545  1.0
  Mn  Mn3  1  0.654  0.654  0.470  1.0
  O  O4  1  0.574  0.574  0.159  1.0
  O  O5  1  0.423  0.423  0.861  1.0
  O  O6  1  0.094  0.094  0.646  1.0
  O  O7  1  0.900  0.900  0.354  1.0
  O  O8  1  0.234  0.234  0.297  1.0
  O  O9  1  0.767  0.767  0.707  1.0
[/CIF]
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