The crystal structure described by LiMn3O6 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(1), one O(12), one O(17), one O(22), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(11)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and  an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-22°. In the second Li site, Li(2) is bonded to one O(11), one O(16), one O(2), one O(21), one O(24), and one O(3) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(12)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra, and  an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-24°. In the third Li site, Li(3) is bonded to one O(10), one O(13), one O(15), one O(20), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(10)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(12)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Li(1)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,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra, and  an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. In the fourth Li site, Li(4) is bonded to one O(14), one O(16), one O(19), one O(2), one O(23), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(6)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and  an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-20°. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(19), one O(2), one O(21), one O(23), one O(4), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-20°. In the second Mn site, Mn(2) is bonded to one O(1), one O(14), one O(4), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the third Mn site, Mn(3) is bonded to one O(10), one O(15), one O(17), one O(20), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-16°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(13), one O(18), one O(3), and one O(8) atom to form MnO6 octahedra that share  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(12), one O(14), one O(2), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the sixth Mn site, Mn(6) is bonded to one O(12), one O(14), one O(15), one O(17), one O(22), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-14°. In the seventh Mn site, Mn(7) is bonded to one O(13), one O(16), one O(18), one O(3), one O(5), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the eighth Mn site, Mn(8) is bonded to one O(11), one O(16), one O(18), one O(19), one O(21), and one O(24) atom to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra, and edges with two equivalent Mn(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. In the ninth Mn site, Mn(9) is bonded to one O(12), one O(17), one O(20), one O(22), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the tenth Mn site, Mn(10) is bonded to one O(11), one O(13), one O(16), one O(21), one O(23), and one O(24) atom to form MnO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra, and edges with two equivalent Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-24°. In the eleventh Mn site, Mn(11) is bonded to one O(1), one O(19), one O(2), one O(23), one O(24), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-16°. In the twelfth Mn site, Mn(12) is bonded to one O(10), one O(15), one O(20), one O(22), one O(3), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(11), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(11), and one Mn(5) atom to form distorted OLi2Mn3 square pyramids that share  a cornercorner with one O(19)LiMn3 trigonal pyramid,  an edgeedge with one O(16)Li2Mn3 square pyramid,  an edgeedge with one O(19)LiMn3 trigonal pyramid,  an edgeedge with one O(21)LiMn3 trigonal pyramid, and  an edgeedge with one O(24)LiMn3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(12), one Mn(4), and one Mn(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Mn(12), one Mn(3), and one Mn(7) atom to form distorted OLi2Mn3 square pyramids that share  a cornercorner with one O(16)Li2Mn3 square pyramid,  a cornercorner with one O(15)LiMn3 trigonal pyramid, corners with three equivalent O(20)LiMn3 trigonal pyramids,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(15)LiMn3 trigonal pyramid, and  an edgeedge with one O(17)LiMn3 trigonal pyramid. In the sixth O site, O(6) is bonded in a see-saw-like geometry to one Li(4), one Mn(1), one Mn(11), and one Mn(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Mn(2), one Mn(6), and one Mn(9) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(17)LiMn3 trigonal pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(15)LiMn3 trigonal pyramid,  an edgeedge with one O(17)LiMn3 trigonal pyramid, and  an edgeedge with one O(20)LiMn3 trigonal pyramid. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(7) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(5), and one Mn(9) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(12), one Mn(3), and one Mn(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(10), one Mn(4), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(5), one Mn(6), and one Mn(9) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(10), one Mn(4), and one Mn(7) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(4), one Mn(2), one Mn(5), and one Mn(6) atom. In the fifteenth O site, O(15) is bonded to one Li(3), one Mn(12), one Mn(3), and one Mn(6) atom to form OLiMn3 trigonal pyramids that share  a cornercorner with one O(5)Li2Mn3 square pyramid,  a cornercorner with one O(20)LiMn3 trigonal pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(17)LiMn3 trigonal pyramid, and  an edgeedge with one O(20)LiMn3 trigonal pyramid. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(4), one Mn(10), one Mn(7), and one Mn(8) atom to form distorted OLi2Mn3 square pyramids that share  a cornercorner with one O(5)Li2Mn3 square pyramid,  a cornercorner with one O(24)LiMn3 trigonal pyramid, corners with three equivalent O(21)LiMn3 trigonal pyramids,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(19)LiMn3 trigonal pyramid, and  an edgeedge with one O(24)LiMn3 trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Li(1), one Mn(3), one Mn(6), and one Mn(9) atom to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(15)LiMn3 trigonal pyramid, and  an edgeedge with one O(20)LiMn3 trigonal pyramid. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Mn(4), one Mn(7), and one Mn(8) atom. In the nineteenth O site, O(19) is bonded to one Li(4), one Mn(1), one Mn(11), and one Mn(8) atom to form OLiMn3 trigonal pyramids that share  a cornercorner with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(16)Li2Mn3 square pyramid,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(21)LiMn3 trigonal pyramid, and  an edgeedge with one O(24)LiMn3 trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(3), one Mn(12), one Mn(3), and one Mn(9) atom to form OLiMn3 trigonal pyramids that share corners with three equivalent O(5)Li2Mn3 square pyramids,  a cornercorner with one O(15)LiMn3 trigonal pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(15)LiMn3 trigonal pyramid, and  an edgeedge with one O(17)LiMn3 trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Li(2), one Mn(1), one Mn(10), and one Mn(8) atom to form OLiMn3 trigonal pyramids that share corners with three equivalent O(16)Li2Mn3 square pyramids,  a cornercorner with one O(24)LiMn3 trigonal pyramid,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(19)LiMn3 trigonal pyramid, and  an edgeedge with one O(24)LiMn3 trigonal pyramid. In the twenty-second O site, O(22) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(12), one Mn(6), and one Mn(9) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Li(4), one Mn(1), one Mn(10), and one Mn(11) atom. In the twenty-fourth O site, O(24) is bonded to one Li(2), one Mn(10), one Mn(11), and one Mn(8) atom to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one O(16)Li2Mn3 square pyramid,  a cornercorner with one O(21)LiMn3 trigonal pyramid,  an edgeedge with one O(16)Li2Mn3 square pyramid,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(19)LiMn3 trigonal pyramid, and  an edgeedge with one O(21)LiMn3 trigonal pyramid. is represented by the CIF file [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.851
_cell_length_b   6.599
_cell_length_c   13.177
_cell_angle_alpha   99.826
_cell_angle_beta   90.842
_cell_angle_gamma   115.265
_symmetry_Int_Tables_number   1
_cell_volume   451.162
_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  0.587  0.677  0.822  1.0
  Li  Li1  1  0.580  0.179  0.321  1.0
  Li  Li2  1  0.241  0.488  0.008  1.0
  Li  Li3  1  0.750  0.992  0.513  1.0
  Mn  Mn4  1  0.009  0.519  0.508  1.0
  Mn  Mn5  1  0.168  0.337  0.670  1.0
  Mn  Mn6  1  0.994  0.995  0.999  1.0
  Mn  Mn7  1  0.170  0.834  0.166  1.0
  Mn  Mn8  1  0.668  0.337  0.670  1.0
  Mn  Mn9  1  0.830  0.166  0.831  1.0
  Mn  Mn10  1  0.670  0.835  0.167  1.0
  Mn  Mn11  1  0.837  0.667  0.333  1.0
  Mn  Mn12  1  0.320  0.140  0.825  1.0
  Mn  Mn13  1  0.322  0.637  0.325  1.0
  Mn  Mn14  1  0.496  0.497  0.503  1.0
  Mn  Mn15  1  0.509  0.027  0.006  1.0
  O  O16  1  0.517  0.544  0.669  1.0
  O  O17  1  0.655  0.294  0.516  1.0
  O  O18  1  0.523  0.047  0.171  1.0
  O  O19  1  0.020  0.549  0.658  1.0
  O  O20  1  0.640  0.799  0.015  1.0
  O  O21  1  0.123  0.287  0.522  1.0
  O  O22  1  0.191  0.369  0.822  1.0
  O  O23  1  0.019  0.042  0.152  1.0
  O  O24  1  0.317  0.127  0.674  1.0
  O  O25  1  0.154  0.796  0.017  1.0
  O  O26  1  0.195  0.865  0.316  1.0
  O  O27  1  0.712  0.392  0.815  1.0
  O  O28  1  0.318  0.622  0.161  1.0
  O  O29  1  0.815  0.124  0.677  1.0
  O  O30  1  0.871  0.223  0.982  1.0
  O  O31  1  0.687  0.875  0.316  1.0
  O  O32  1  0.934  0.932  0.851  1.0
  O  O33  1  0.819  0.626  0.180  1.0
  O  O34  1  0.859  0.726  0.483  1.0
  O  O35  1  0.335  0.208  0.982  1.0
  O  O36  1  0.961  0.448  0.355  1.0
  O  O37  1  0.491  0.954  0.836  1.0
  O  O38  1  0.361  0.708  0.494  1.0
  O  O39  1  0.493  0.449  0.339  1.0
[/CIF]
.
The crystal structure described by LiMn3O6 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(1), one O(12), one O(17), one O(22), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(11)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and  an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-22°. In the second Li site, Li(2) is bonded to one O(11), one O(16), one O(2), one O(21), one O(24), and one O(3) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(12)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra, and  an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-24°. In the third Li site, Li(3) is bonded to one O(10), one O(13), one O(15), one O(20), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(10)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(12)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Li(1)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,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra, and  an edgeedge with one Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. In the fourth Li site, Li(4) is bonded to one O(14), one O(16), one O(19), one O(2), one O(23), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(6)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and  an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-20°. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(19), one O(2), one O(21), one O(23), one O(4), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-20°. In the second Mn site, Mn(2) is bonded to one O(1), one O(14), one O(4), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the third Mn site, Mn(3) is bonded to one O(10), one O(15), one O(17), one O(20), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-16°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(13), one O(18), one O(3), and one O(8) atom to form MnO6 octahedra that share  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(12), one O(14), one O(2), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the sixth Mn site, Mn(6) is bonded to one O(12), one O(14), one O(15), one O(17), one O(22), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-14°. In the seventh Mn site, Mn(7) is bonded to one O(13), one O(16), one O(18), one O(3), one O(5), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the eighth Mn site, Mn(8) is bonded to one O(11), one O(16), one O(18), one O(19), one O(21), and one O(24) atom to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra, and edges with two equivalent Mn(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. In the ninth Mn site, Mn(9) is bonded to one O(12), one O(17), one O(20), one O(22), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the tenth Mn site, Mn(10) is bonded to one O(11), one O(13), one O(16), one O(21), one O(23), and one O(24) atom to form MnO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra, and edges with two equivalent Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-24°. In the eleventh Mn site, Mn(11) is bonded to one O(1), one O(19), one O(2), one O(23), one O(24), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-16°. In the twelfth Mn site, Mn(12) is bonded to one O(10), one O(15), one O(20), one O(22), one O(3), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(11), one Mn(2), and one Mn(5) atom. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(11), and one Mn(5) atom to form distorted OLi2Mn3 square pyramids that share  a cornercorner with one O(19)LiMn3 trigonal pyramid,  an edgeedge with one O(16)Li2Mn3 square pyramid,  an edgeedge with one O(19)LiMn3 trigonal pyramid,  an edgeedge with one O(21)LiMn3 trigonal pyramid, and  an edgeedge with one O(24)LiMn3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(12), one Mn(4), and one Mn(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Mn(12), one Mn(3), and one Mn(7) atom to form distorted OLi2Mn3 square pyramids that share  a cornercorner with one O(16)Li2Mn3 square pyramid,  a cornercorner with one O(15)LiMn3 trigonal pyramid, corners with three equivalent O(20)LiMn3 trigonal pyramids,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(15)LiMn3 trigonal pyramid, and  an edgeedge with one O(17)LiMn3 trigonal pyramid. In the sixth O site, O(6) is bonded in a see-saw-like geometry to one Li(4), one Mn(1), one Mn(11), and one Mn(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Mn(2), one Mn(6), and one Mn(9) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(17)LiMn3 trigonal pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(15)LiMn3 trigonal pyramid,  an edgeedge with one O(17)LiMn3 trigonal pyramid, and  an edgeedge with one O(20)LiMn3 trigonal pyramid. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(7) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(5), and one Mn(9) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(12), one Mn(3), and one Mn(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(10), one Mn(4), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(5), one Mn(6), and one Mn(9) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(10), one Mn(4), and one Mn(7) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(4), one Mn(2), one Mn(5), and one Mn(6) atom. In the fifteenth O site, O(15) is bonded to one Li(3), one Mn(12), one Mn(3), and one Mn(6) atom to form OLiMn3 trigonal pyramids that share  a cornercorner with one O(5)Li2Mn3 square pyramid,  a cornercorner with one O(20)LiMn3 trigonal pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(17)LiMn3 trigonal pyramid, and  an edgeedge with one O(20)LiMn3 trigonal pyramid. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(4), one Mn(10), one Mn(7), and one Mn(8) atom to form distorted OLi2Mn3 square pyramids that share  a cornercorner with one O(5)Li2Mn3 square pyramid,  a cornercorner with one O(24)LiMn3 trigonal pyramid, corners with three equivalent O(21)LiMn3 trigonal pyramids,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(19)LiMn3 trigonal pyramid, and  an edgeedge with one O(24)LiMn3 trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Li(1), one Mn(3), one Mn(6), and one Mn(9) atom to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(15)LiMn3 trigonal pyramid, and  an edgeedge with one O(20)LiMn3 trigonal pyramid. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Mn(4), one Mn(7), and one Mn(8) atom. In the nineteenth O site, O(19) is bonded to one Li(4), one Mn(1), one Mn(11), and one Mn(8) atom to form OLiMn3 trigonal pyramids that share  a cornercorner with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(16)Li2Mn3 square pyramid,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(21)LiMn3 trigonal pyramid, and  an edgeedge with one O(24)LiMn3 trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(3), one Mn(12), one Mn(3), and one Mn(9) atom to form OLiMn3 trigonal pyramids that share corners with three equivalent O(5)Li2Mn3 square pyramids,  a cornercorner with one O(15)LiMn3 trigonal pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(15)LiMn3 trigonal pyramid, and  an edgeedge with one O(17)LiMn3 trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Li(2), one Mn(1), one Mn(10), and one Mn(8) atom to form OLiMn3 trigonal pyramids that share corners with three equivalent O(16)Li2Mn3 square pyramids,  a cornercorner with one O(24)LiMn3 trigonal pyramid,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(19)LiMn3 trigonal pyramid, and  an edgeedge with one O(24)LiMn3 trigonal pyramid. In the twenty-second O site, O(22) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(12), one Mn(6), and one Mn(9) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Li(4), one Mn(1), one Mn(10), and one Mn(11) atom. In the twenty-fourth O site, O(24) is bonded to one Li(2), one Mn(10), one Mn(11), and one Mn(8) atom to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one O(16)Li2Mn3 square pyramid,  a cornercorner with one O(21)LiMn3 trigonal pyramid,  an edgeedge with one O(16)Li2Mn3 square pyramid,  an edgeedge with one O(2)Li2Mn3 square pyramid,  an edgeedge with one O(19)LiMn3 trigonal pyramid, and  an edgeedge with one O(21)LiMn3 trigonal pyramid. is represented by the CIF file [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.851
_cell_length_b   6.599
_cell_length_c   13.177
_cell_angle_alpha   99.826
_cell_angle_beta   90.842
_cell_angle_gamma   115.265
_symmetry_Int_Tables_number   1
_cell_volume   451.162
_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  0.587  0.677  0.822  1.0
  Li  Li1  1  0.580  0.179  0.321  1.0
  Li  Li2  1  0.241  0.488  0.008  1.0
  Li  Li3  1  0.750  0.992  0.513  1.0
  Mn  Mn4  1  0.009  0.519  0.508  1.0
  Mn  Mn5  1  0.168  0.337  0.670  1.0
  Mn  Mn6  1  0.994  0.995  0.999  1.0
  Mn  Mn7  1  0.170  0.834  0.166  1.0
  Mn  Mn8  1  0.668  0.337  0.670  1.0
  Mn  Mn9  1  0.830  0.166  0.831  1.0
  Mn  Mn10  1  0.670  0.835  0.167  1.0
  Mn  Mn11  1  0.837  0.667  0.333  1.0
  Mn  Mn12  1  0.320  0.140  0.825  1.0
  Mn  Mn13  1  0.322  0.637  0.325  1.0
  Mn  Mn14  1  0.496  0.497  0.503  1.0
  Mn  Mn15  1  0.509  0.027  0.006  1.0
  O  O16  1  0.517  0.544  0.669  1.0
  O  O17  1  0.655  0.294  0.516  1.0
  O  O18  1  0.523  0.047  0.171  1.0
  O  O19  1  0.020  0.549  0.658  1.0
  O  O20  1  0.640  0.799  0.015  1.0
  O  O21  1  0.123  0.287  0.522  1.0
  O  O22  1  0.191  0.369  0.822  1.0
  O  O23  1  0.019  0.042  0.152  1.0
  O  O24  1  0.317  0.127  0.674  1.0
  O  O25  1  0.154  0.796  0.017  1.0
  O  O26  1  0.195  0.865  0.316  1.0
  O  O27  1  0.712  0.392  0.815  1.0
  O  O28  1  0.318  0.622  0.161  1.0
  O  O29  1  0.815  0.124  0.677  1.0
  O  O30  1  0.871  0.223  0.982  1.0
  O  O31  1  0.687  0.875  0.316  1.0
  O  O32  1  0.934  0.932  0.851  1.0
  O  O33  1  0.819  0.626  0.180  1.0
  O  O34  1  0.859  0.726  0.483  1.0
  O  O35  1  0.335  0.208  0.982  1.0
  O  O36  1  0.961  0.448  0.355  1.0
  O  O37  1  0.491  0.954  0.836  1.0
  O  O38  1  0.361  0.708  0.494  1.0
  O  O39  1  0.493  0.449  0.339  1.0
[/CIF]
.