The material structure described by LiMn3O6 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(3), one O(4), and one O(9) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-69°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(12), one O(5), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(4), one Mn(5), and one Mn(6) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(3), one Mn(5), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(5), and one Mn(6) atom. In the tenth O site, O(10) is bonded to one Li(1), one Mn(2), one Mn(5), and one Mn(6) atom to form distorted corner-sharing OLiMn3 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.925
_cell_length_b   5.925
_cell_length_c   13.272
_cell_angle_alpha   76.797
_cell_angle_beta   76.797
_cell_angle_gamma   87.637
_symmetry_Int_Tables_number   1
_cell_volume   441.645
_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  0.368  0.616  0.753  1.0
  Li  Li1  1  0.960  0.718  0.582  1.0
  Li  Li2  1  0.616  0.368  0.253  1.0
  Li  Li3  1  0.718  0.960  0.082  1.0
  Mn  Mn4  1  0.995  0.488  0.003  1.0
  Mn  Mn5  1  0.495  0.492  0.999  1.0
  Mn  Mn6  1  0.842  0.336  0.831  1.0
  Mn  Mn7  1  0.838  0.839  0.835  1.0
  Mn  Mn8  1  0.670  0.168  0.665  1.0
  Mn  Mn9  1  0.166  0.171  0.666  1.0
  Mn  Mn10  1  0.488  0.995  0.503  1.0
  Mn  Mn11  1  0.492  0.495  0.499  1.0
  Mn  Mn12  1  0.336  0.842  0.331  1.0
  Mn  Mn13  1  0.839  0.838  0.335  1.0
  Mn  Mn14  1  0.168  0.670  0.165  1.0
  Mn  Mn15  1  0.171  0.166  0.166  1.0
  O  O16  1  0.760  0.278  0.988  1.0
  O  O17  1  0.738  0.705  0.002  1.0
  O  O18  1  0.599  0.569  0.845  1.0
  O  O19  1  0.047  0.576  0.847  1.0
  O  O20  1  0.637  0.101  0.822  1.0
  O  O21  1  0.075  0.103  0.818  1.0
  O  O22  1  0.928  0.959  0.667  1.0
  O  O23  1  0.930  0.407  0.679  1.0
  O  O24  1  0.399  0.935  0.655  1.0
  O  O25  1  0.415  0.391  0.656  1.0
  O  O26  1  0.273  0.251  0.510  1.0
  O  O27  1  0.699  0.232  0.509  1.0
  O  O28  1  0.278  0.760  0.488  1.0
  O  O29  1  0.705  0.738  0.502  1.0
  O  O30  1  0.569  0.599  0.345  1.0
  O  O31  1  0.576  0.047  0.347  1.0
  O  O32  1  0.103  0.075  0.318  1.0
  O  O33  1  0.101  0.637  0.322  1.0
  O  O34  1  0.959  0.928  0.167  1.0
  O  O35  1  0.407  0.930  0.179  1.0
  O  O36  1  0.391  0.415  0.156  1.0
  O  O37  1  0.935  0.399  0.155  1.0
  O  O38  1  0.232  0.699  0.009  1.0
  O  O39  1  0.251  0.273  0.010  1.0
[/CIF]
.
The material structure described by LiMn3O6 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(3), one O(4), and one O(9) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-69°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(12), one O(5), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(4), one Mn(5), and one Mn(6) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(3), one Mn(5), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(5), and one Mn(6) atom. In the tenth O site, O(10) is bonded to one Li(1), one Mn(2), one Mn(5), and one Mn(6) atom to form distorted corner-sharing OLiMn3 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.925
_cell_length_b   5.925
_cell_length_c   13.272
_cell_angle_alpha   76.797
_cell_angle_beta   76.797
_cell_angle_gamma   87.637
_symmetry_Int_Tables_number   1
_cell_volume   441.645
_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  0.368  0.616  0.753  1.0
  Li  Li1  1  0.960  0.718  0.582  1.0
  Li  Li2  1  0.616  0.368  0.253  1.0
  Li  Li3  1  0.718  0.960  0.082  1.0
  Mn  Mn4  1  0.995  0.488  0.003  1.0
  Mn  Mn5  1  0.495  0.492  0.999  1.0
  Mn  Mn6  1  0.842  0.336  0.831  1.0
  Mn  Mn7  1  0.838  0.839  0.835  1.0
  Mn  Mn8  1  0.670  0.168  0.665  1.0
  Mn  Mn9  1  0.166  0.171  0.666  1.0
  Mn  Mn10  1  0.488  0.995  0.503  1.0
  Mn  Mn11  1  0.492  0.495  0.499  1.0
  Mn  Mn12  1  0.336  0.842  0.331  1.0
  Mn  Mn13  1  0.839  0.838  0.335  1.0
  Mn  Mn14  1  0.168  0.670  0.165  1.0
  Mn  Mn15  1  0.171  0.166  0.166  1.0
  O  O16  1  0.760  0.278  0.988  1.0
  O  O17  1  0.738  0.705  0.002  1.0
  O  O18  1  0.599  0.569  0.845  1.0
  O  O19  1  0.047  0.576  0.847  1.0
  O  O20  1  0.637  0.101  0.822  1.0
  O  O21  1  0.075  0.103  0.818  1.0
  O  O22  1  0.928  0.959  0.667  1.0
  O  O23  1  0.930  0.407  0.679  1.0
  O  O24  1  0.399  0.935  0.655  1.0
  O  O25  1  0.415  0.391  0.656  1.0
  O  O26  1  0.273  0.251  0.510  1.0
  O  O27  1  0.699  0.232  0.509  1.0
  O  O28  1  0.278  0.760  0.488  1.0
  O  O29  1  0.705  0.738  0.502  1.0
  O  O30  1  0.569  0.599  0.345  1.0
  O  O31  1  0.576  0.047  0.347  1.0
  O  O32  1  0.103  0.075  0.318  1.0
  O  O33  1  0.101  0.637  0.322  1.0
  O  O34  1  0.959  0.928  0.167  1.0
  O  O35  1  0.407  0.930  0.179  1.0
  O  O36  1  0.391  0.415  0.156  1.0
  O  O37  1  0.935  0.399  0.155  1.0
  O  O38  1  0.232  0.699  0.009  1.0
  O  O39  1  0.251  0.273  0.010  1.0
[/CIF]
.