The crystal structure described by LiMn3O6 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are four 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  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra,  a cornercorner with one Mn(8)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 52-67°. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(10)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, and corners with two equivalent Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the third Li site, Li(3) is bonded to one O(15), one O(16), one O(21), and one O(22) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra,  a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra, corners with two equivalent Mn(12)O6 octahedra, and corners with two equivalent Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-70°. In the fourth Li site, Li(4) is bonded to one O(1), one O(19), one O(2), and one O(20) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(10)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra, corners with two equivalent Mn(12)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(22), one O(23), one O(24), and one O(4) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)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(2), one O(21), one O(23), one O(24), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)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  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)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  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)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(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)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(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the seventh Mn site, Mn(7) is bonded to one O(11), one O(12), one O(13), one O(14), one O(16), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(8)O6 octahedra. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(11), one O(12), one O(13), one O(14), and one O(15) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the ninth Mn site, Mn(9) is bonded to one O(13), one O(15), one O(16), one O(17), one O(18), and one O(20) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(10)O6 octahedra. In the tenth Mn site, Mn(10) is bonded to one O(14), one O(15), one O(16), one O(17), one O(18), and one O(19) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(9)O6 octahedra. In the eleventh Mn site, Mn(11) is bonded to one O(18), one O(19), one O(20), one O(21), one O(22), and one O(23) atom to form MnO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(12)O6 octahedra. In the twelfth Mn site, Mn(12) is bonded to one O(17), one O(19), one O(20), one O(21), one O(22), and one O(24) atom to form MnO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(11)O6 octahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded to one Li(4), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. 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 tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped 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 trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a distorted 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 to one Li(2), one Mn(3), one Mn(5), and one Mn(6) atom to form distorted corner-sharing OLiMn3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Li(1), one Mn(5), one Mn(6), and one Mn(7) atom to form distorted corner-sharing OLiMn3 trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(5), one Mn(6), and one Mn(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Mn(6), one Mn(7), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mn(5), one Mn(7), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded to one Li(2), one Mn(7), one Mn(8), and one Mn(9) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(2), one Mn(10), one Mn(7), and one Mn(8) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(3), one Mn(10), one Mn(8), and one Mn(9) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(3), one Mn(10), one Mn(7), and one Mn(9) atom to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Mn(10), one Mn(12), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Mn(10), one Mn(11), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(10), one Mn(11), and one Mn(12) atom. In the twentieth O site, O(20) is bonded to one Li(4), one Mn(11), one Mn(12), and one Mn(9) atom to form distorted corner-sharing OLiMn3 trigonal pyramids. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(11), one Mn(12), and one Mn(2) atom. In the twenty-second O site, O(22) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(11), and one Mn(12) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(11), and one Mn(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(12), and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.953
_cell_length_b   5.927
_cell_length_c   13.153
_cell_angle_alpha   102.896
_cell_angle_beta   103.227
_cell_angle_gamma   88.348
_symmetry_Int_Tables_number   1
_cell_volume   440.267
_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  0.870  0.615  0.246  1.0
  Li  Li1  1  0.467  0.715  0.420  1.0
  Li  Li2  1  0.120  0.375  0.751  1.0
  Li  Li3  1  0.212  0.969  0.919  1.0
  Mn  Mn4  1  0.996  0.494  0.000  1.0
  Mn  Mn5  1  0.497  0.494  0.997  1.0
  Mn  Mn6  1  0.340  0.838  0.164  1.0
  Mn  Mn7  1  0.344  0.337  0.168  1.0
  Mn  Mn8  1  0.666  0.162  0.331  1.0
  Mn  Mn9  1  0.161  0.162  0.329  1.0
  Mn  Mn10  1  0.996  0.494  0.502  1.0
  Mn  Mn11  1  0.990  0.996  0.497  1.0
  Mn  Mn12  1  0.334  0.844  0.668  1.0
  Mn  Mn13  1  0.836  0.845  0.672  1.0
  Mn  Mn14  1  0.660  0.168  0.834  1.0
  Mn  Mn15  1  0.665  0.666  0.834  1.0
  O  O16  1  0.274  0.741  0.011  1.0
  O  O17  1  0.258  0.288  0.011  1.0
  O  O18  1  0.553  0.576  0.155  1.0
  O  O19  1  0.122  0.589  0.162  1.0
  O  O20  1  0.560  0.084  0.175  1.0
  O  O21  1  0.135  0.097  0.171  1.0
  O  O22  1  0.436  0.396  0.320  1.0
  O  O23  1  0.414  0.941  0.322  1.0
  O  O24  1  0.905  0.368  0.327  1.0
  O  O25  1  0.896  0.924  0.344  1.0
  O  O26  1  0.196  0.231  0.487  1.0
  O  O27  1  0.767  0.236  0.485  1.0
  O  O28  1  0.226  0.757  0.511  1.0
  O  O29  1  0.784  0.757  0.515  1.0
  O  O30  1  0.072  0.057  0.655  1.0
  O  O31  1  0.091  0.634  0.673  1.0
  O  O32  1  0.594  0.636  0.679  1.0
  O  O33  1  0.584  0.061  0.676  1.0
  O  O34  1  0.889  0.932  0.825  1.0
  O  O35  1  0.431  0.929  0.822  1.0
  O  O36  1  0.433  0.409  0.843  1.0
  O  O37  1  0.887  0.401  0.840  1.0
  O  O38  1  0.714  0.255  0.986  1.0
  O  O39  1  0.736  0.698  0.988  1.0
[/CIF]
.
The crystal structure described by LiMn3O6 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are four 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  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra,  a cornercorner with one Mn(8)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 52-67°. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(10)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra, and corners with two equivalent Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the third Li site, Li(3) is bonded to one O(15), one O(16), one O(21), and one O(22) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra,  a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra, corners with two equivalent Mn(12)O6 octahedra, and corners with two equivalent Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-70°. In the fourth Li site, Li(4) is bonded to one O(1), one O(19), one O(2), and one O(20) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(10)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra, corners with two equivalent Mn(12)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(22), one O(23), one O(24), and one O(4) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)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(2), one O(21), one O(23), one O(24), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)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  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)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  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)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(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)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(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the seventh Mn site, Mn(7) is bonded to one O(11), one O(12), one O(13), one O(14), one O(16), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(8)O6 octahedra. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(11), one O(12), one O(13), one O(14), and one O(15) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the ninth Mn site, Mn(9) is bonded to one O(13), one O(15), one O(16), one O(17), one O(18), and one O(20) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(10)O6 octahedra. In the tenth Mn site, Mn(10) is bonded to one O(14), one O(15), one O(16), one O(17), one O(18), and one O(19) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(9)O6 octahedra. In the eleventh Mn site, Mn(11) is bonded to one O(18), one O(19), one O(20), one O(21), one O(22), and one O(23) atom to form MnO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(12)O6 octahedra. In the twelfth Mn site, Mn(12) is bonded to one O(17), one O(19), one O(20), one O(21), one O(22), and one O(24) atom to form MnO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(11)O6 octahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded to one Li(4), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. 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 tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped 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 trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a distorted 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 to one Li(2), one Mn(3), one Mn(5), and one Mn(6) atom to form distorted corner-sharing OLiMn3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Li(1), one Mn(5), one Mn(6), and one Mn(7) atom to form distorted corner-sharing OLiMn3 trigonal pyramids. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(5), one Mn(6), and one Mn(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Mn(6), one Mn(7), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mn(5), one Mn(7), and one Mn(8) atom. In the thirteenth O site, O(13) is bonded to one Li(2), one Mn(7), one Mn(8), and one Mn(9) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(2), one Mn(10), one Mn(7), and one Mn(8) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(3), one Mn(10), one Mn(8), and one Mn(9) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(3), one Mn(10), one Mn(7), and one Mn(9) atom to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Mn(10), one Mn(12), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Mn(10), one Mn(11), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(10), one Mn(11), and one Mn(12) atom. In the twentieth O site, O(20) is bonded to one Li(4), one Mn(11), one Mn(12), and one Mn(9) atom to form distorted corner-sharing OLiMn3 trigonal pyramids. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(11), one Mn(12), and one Mn(2) atom. In the twenty-second O site, O(22) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(11), and one Mn(12) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(11), and one Mn(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(12), and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.953
_cell_length_b   5.927
_cell_length_c   13.153
_cell_angle_alpha   102.896
_cell_angle_beta   103.227
_cell_angle_gamma   88.348
_symmetry_Int_Tables_number   1
_cell_volume   440.267
_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  0.870  0.615  0.246  1.0
  Li  Li1  1  0.467  0.715  0.420  1.0
  Li  Li2  1  0.120  0.375  0.751  1.0
  Li  Li3  1  0.212  0.969  0.919  1.0
  Mn  Mn4  1  0.996  0.494  0.000  1.0
  Mn  Mn5  1  0.497  0.494  0.997  1.0
  Mn  Mn6  1  0.340  0.838  0.164  1.0
  Mn  Mn7  1  0.344  0.337  0.168  1.0
  Mn  Mn8  1  0.666  0.162  0.331  1.0
  Mn  Mn9  1  0.161  0.162  0.329  1.0
  Mn  Mn10  1  0.996  0.494  0.502  1.0
  Mn  Mn11  1  0.990  0.996  0.497  1.0
  Mn  Mn12  1  0.334  0.844  0.668  1.0
  Mn  Mn13  1  0.836  0.845  0.672  1.0
  Mn  Mn14  1  0.660  0.168  0.834  1.0
  Mn  Mn15  1  0.665  0.666  0.834  1.0
  O  O16  1  0.274  0.741  0.011  1.0
  O  O17  1  0.258  0.288  0.011  1.0
  O  O18  1  0.553  0.576  0.155  1.0
  O  O19  1  0.122  0.589  0.162  1.0
  O  O20  1  0.560  0.084  0.175  1.0
  O  O21  1  0.135  0.097  0.171  1.0
  O  O22  1  0.436  0.396  0.320  1.0
  O  O23  1  0.414  0.941  0.322  1.0
  O  O24  1  0.905  0.368  0.327  1.0
  O  O25  1  0.896  0.924  0.344  1.0
  O  O26  1  0.196  0.231  0.487  1.0
  O  O27  1  0.767  0.236  0.485  1.0
  O  O28  1  0.226  0.757  0.511  1.0
  O  O29  1  0.784  0.757  0.515  1.0
  O  O30  1  0.072  0.057  0.655  1.0
  O  O31  1  0.091  0.634  0.673  1.0
  O  O32  1  0.594  0.636  0.679  1.0
  O  O33  1  0.584  0.061  0.676  1.0
  O  O34  1  0.889  0.932  0.825  1.0
  O  O35  1  0.431  0.929  0.822  1.0
  O  O36  1  0.433  0.409  0.843  1.0
  O  O37  1  0.887  0.401  0.840  1.0
  O  O38  1  0.714  0.255  0.986  1.0
  O  O39  1  0.736  0.698  0.988  1.0
[/CIF]
.