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 10-18°. 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 11-17°. 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 10-18°. 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 10-17°. 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 15-17°. 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 10°. 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 12-15°. 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 11°. 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 11-14°. 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 are 10°. 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 11-15°. 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 16-18°. 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 16-17°. 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 12-14°. 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 16-18°. 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 edge-sharing OLi2Mn3 square pyramids. In the third O site, O(3) is bonded in a 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 T-shaped 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 a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the sixth O site, O(6) is bonded in a rectangular 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 edge-sharing OLi2Mn3 square pyramids. 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 T-shaped 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 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 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 in a rectangular see-saw-like geometry to one Li(3), one Mn(12), one Mn(3), and one Mn(6) atom. 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 a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(3), one Mn(6), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Mn(4), one Mn(7), and one Mn(8) atom. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Li(4), one Mn(1), one Mn(11), and one Mn(8) atom. In the twentieth O site, O(20) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(12), one Mn(3), and one Mn(9) atom. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(10), and one Mn(8) atom. 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 in a rectangular see-saw-like geometry to one Li(2), one Mn(10), one Mn(11), and one Mn(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.680
_cell_length_b   13.473
_cell_length_c   5.720
_cell_angle_alpha   77.751
_cell_angle_beta   64.693
_cell_angle_gamma   100.601
_symmetry_Int_Tables_number   1
_cell_volume   432.273
_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  0.151  0.825  0.258  1.0
  Li  Li1  1  0.153  0.325  0.272  1.0
  Li  Li2  1  0.516  0.008  0.241  1.0
  Li  Li3  1  0.516  0.508  0.735  1.0
  Mn  Mn4  1  0.990  0.503  0.002  1.0
  Mn  Mn5  1  0.332  0.668  0.502  1.0
  Mn  Mn6  1  0.004  0.999  0.998  1.0
  Mn  Mn7  1  0.333  0.167  0.500  1.0
  Mn  Mn8  1  0.334  0.665  0.002  1.0
  Mn  Mn9  1  0.663  0.833  0.505  1.0
  Mn  Mn10  1  0.334  0.167  0.998  1.0
  Mn  Mn11  1  0.664  0.334  0.500  1.0
  Mn  Mn12  1  0.677  0.830  0.998  1.0
  Mn  Mn13  1  0.678  0.330  0.995  1.0
  Mn  Mn14  1  0.004  0.501  0.497  1.0
  Mn  Mn15  1  0.988  0.004  0.502  1.0
  O  O16  1  0.114  0.657  0.364  1.0
  O  O17  1  0.222  0.509  0.124  1.0
  O  O18  1  0.115  0.160  0.361  1.0
  O  O19  1  0.114  0.656  0.867  1.0
  O  O20  1  0.222  0.010  0.143  1.0
  O  O21  1  0.222  0.514  0.639  1.0
  O  O22  1  0.445  0.824  0.358  1.0
  O  O23  1  0.115  0.152  0.867  1.0
  O  O24  1  0.552  0.677  0.138  1.0
  O  O25  1  0.220  0.013  0.623  1.0
  O  O26  1  0.447  0.321  0.357  1.0
  O  O27  1  0.445  0.819  0.878  1.0
  O  O28  1  0.553  0.174  0.137  1.0
  O  O29  1  0.552  0.677  0.636  1.0
  O  O30  1  0.770  0.987  0.361  1.0
  O  O31  1  0.445  0.323  0.875  1.0
  O  O32  1  0.895  0.845  0.142  1.0
  O  O33  1  0.552  0.181  0.632  1.0
  O  O34  1  0.772  0.489  0.377  1.0
  O  O35  1  0.773  0.985  0.879  1.0
  O  O36  1  0.894  0.348  0.137  1.0
  O  O37  1  0.894  0.849  0.622  1.0
  O  O38  1  0.773  0.485  0.861  1.0
  O  O39  1  0.896  0.346  0.619  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 10-18°. 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 11-17°. 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 10-18°. 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 10-17°. 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 15-17°. 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 10°. 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 12-15°. 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 11°. 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 11-14°. 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 are 10°. 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 11-15°. 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 16-18°. 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 16-17°. 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 12-14°. 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 16-18°. 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 edge-sharing OLi2Mn3 square pyramids. In the third O site, O(3) is bonded in a 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 T-shaped 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 a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the sixth O site, O(6) is bonded in a rectangular 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 edge-sharing OLi2Mn3 square pyramids. 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 T-shaped 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 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 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 in a rectangular see-saw-like geometry to one Li(3), one Mn(12), one Mn(3), and one Mn(6) atom. 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 a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(3), one Mn(6), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Mn(4), one Mn(7), and one Mn(8) atom. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Li(4), one Mn(1), one Mn(11), and one Mn(8) atom. In the twentieth O site, O(20) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(12), one Mn(3), and one Mn(9) atom. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(10), and one Mn(8) atom. 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 in a rectangular see-saw-like geometry to one Li(2), one Mn(10), one Mn(11), and one Mn(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.680
_cell_length_b   13.473
_cell_length_c   5.720
_cell_angle_alpha   77.751
_cell_angle_beta   64.693
_cell_angle_gamma   100.601
_symmetry_Int_Tables_number   1
_cell_volume   432.273
_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  0.151  0.825  0.258  1.0
  Li  Li1  1  0.153  0.325  0.272  1.0
  Li  Li2  1  0.516  0.008  0.241  1.0
  Li  Li3  1  0.516  0.508  0.735  1.0
  Mn  Mn4  1  0.990  0.503  0.002  1.0
  Mn  Mn5  1  0.332  0.668  0.502  1.0
  Mn  Mn6  1  0.004  0.999  0.998  1.0
  Mn  Mn7  1  0.333  0.167  0.500  1.0
  Mn  Mn8  1  0.334  0.665  0.002  1.0
  Mn  Mn9  1  0.663  0.833  0.505  1.0
  Mn  Mn10  1  0.334  0.167  0.998  1.0
  Mn  Mn11  1  0.664  0.334  0.500  1.0
  Mn  Mn12  1  0.677  0.830  0.998  1.0
  Mn  Mn13  1  0.678  0.330  0.995  1.0
  Mn  Mn14  1  0.004  0.501  0.497  1.0
  Mn  Mn15  1  0.988  0.004  0.502  1.0
  O  O16  1  0.114  0.657  0.364  1.0
  O  O17  1  0.222  0.509  0.124  1.0
  O  O18  1  0.115  0.160  0.361  1.0
  O  O19  1  0.114  0.656  0.867  1.0
  O  O20  1  0.222  0.010  0.143  1.0
  O  O21  1  0.222  0.514  0.639  1.0
  O  O22  1  0.445  0.824  0.358  1.0
  O  O23  1  0.115  0.152  0.867  1.0
  O  O24  1  0.552  0.677  0.138  1.0
  O  O25  1  0.220  0.013  0.623  1.0
  O  O26  1  0.447  0.321  0.357  1.0
  O  O27  1  0.445  0.819  0.878  1.0
  O  O28  1  0.553  0.174  0.137  1.0
  O  O29  1  0.552  0.677  0.636  1.0
  O  O30  1  0.770  0.987  0.361  1.0
  O  O31  1  0.445  0.323  0.875  1.0
  O  O32  1  0.895  0.845  0.142  1.0
  O  O33  1  0.552  0.181  0.632  1.0
  O  O34  1  0.772  0.489  0.377  1.0
  O  O35  1  0.773  0.985  0.879  1.0
  O  O36  1  0.894  0.348  0.137  1.0
  O  O37  1  0.894  0.849  0.622  1.0
  O  O38  1  0.773  0.485  0.861  1.0
  O  O39  1  0.896  0.346  0.619  1.0
[/CIF]
.