The crystal structure described by LiMn2O4 crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-47°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(5) atom to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-51°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted MnO6 octahedra that share corners with two equivalent Li(3)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, corners with two equivalent Mn(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(1)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, corners with two equivalent Mn(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the third Mn site, Mn(3) is bonded to one O(11), one O(12), one O(3), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(12), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-53°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(10), one O(11), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Mn(1), one Mn(2), and one Mn(5) atom to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one O(12)Li2Mn3 square pyramid,  a cornercorner with one O(9)Li2Mn3 square pyramid, corners with two equivalent O(11)Li2Mn3 trigonal bipyramids,  a cornercorner with one O(5)LiMn3 trigonal pyramid,  a cornercorner with one O(7)LiMn3 trigonal pyramid,  a cornercorner with one O(8)LiMn3 trigonal pyramid,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(5)LiMn3 trigonal pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one Mn(6) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(4) atom to form distorted OLi2Mn3 trigonal bipyramids that share corners with three equivalent O(10)Li3Mn3 octahedra,  a cornercorner with one O(5)LiMn3 trigonal pyramid,  a cornercorner with one O(7)LiMn3 trigonal pyramid,  a cornercorner with one O(8)LiMn3 trigonal pyramid,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(9)Li2Mn3 square pyramid,  an edgeedge with one O(11)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(1)LiMn3 trigonal pyramid,  an edgeedge with one O(7)LiMn3 trigonal pyramid, and  an edgeedge with one O(8)LiMn3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 8-14°. In the fifth O site, O(5) is bonded to one Li(3), one Mn(2), one Mn(5), and one Mn(6) atom to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(10)Li3Mn3 octahedra,  a cornercorner with one O(4)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(1)LiMn3 trigonal pyramid,  a cornercorner with one O(8)LiMn3 trigonal pyramid,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(9)Li2Mn3 square pyramid,  an edgeedge with one O(11)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(1)LiMn3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 9-12°. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the seventh O site, O(7) is bonded to one Li(1), one Mn(1), one Mn(3), and one Mn(4) atom to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(12)Li2Mn3 square pyramids,  a cornercorner with one O(4)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(1)LiMn3 trigonal pyramid, corners with two equivalent O(8)LiMn3 trigonal pyramids,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(9)Li2Mn3 square pyramid,  an edgeedge with one O(11)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(4)Li2Mn3 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(2), one Mn(2), one Mn(3), and one Mn(4) atom to form OLiMn3 trigonal pyramids that share  a cornercorner with one O(4)Li2Mn3 trigonal bipyramid, corners with three equivalent O(11)Li2Mn3 trigonal bipyramids,  a cornercorner with one O(1)LiMn3 trigonal pyramid,  a cornercorner with one O(5)LiMn3 trigonal pyramid, corners with two equivalent O(7)LiMn3 trigonal pyramids,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(9)Li2Mn3 square pyramid, and  an edgeedge with one O(4)Li2Mn3 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Mn(3), one Mn(5), and one Mn(6) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(12)Li2Mn3 square pyramid,  a cornercorner with one O(11)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(1)LiMn3 trigonal pyramid, edges with two equivalent O(10)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(11)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(4)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)LiMn3 trigonal pyramid,  an edgeedge with one O(7)LiMn3 trigonal pyramid, and  an edgeedge with one O(8)LiMn3 trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Li(3), one Mn(4), one Mn(5), and one Mn(6) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li2Mn3 trigonal bipyramids, corners with three equivalent O(5)LiMn3 trigonal pyramids, edges with two equivalent O(12)Li2Mn3 square pyramids, edges with two equivalent O(9)Li2Mn3 square pyramids, edges with two equivalent O(11)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(1)LiMn3 trigonal pyramid,  an edgeedge with one O(7)LiMn3 trigonal pyramid, and  an edgeedge with one O(8)LiMn3 trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Mn(3), one Mn(4), and one Mn(5) atom to form OLi2Mn3 trigonal bipyramids that share  a cornercorner with one O(12)Li2Mn3 square pyramid,  a cornercorner with one O(9)Li2Mn3 square pyramid, corners with two equivalent O(1)LiMn3 trigonal pyramids, corners with three equivalent O(8)LiMn3 trigonal pyramids, edges with two equivalent O(10)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(9)Li2Mn3 square pyramid,  an edgeedge with one O(4)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)LiMn3 trigonal pyramid, and  an edgeedge with one O(7)LiMn3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Mn(3), one Mn(4), and one Mn(6) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(9)Li2Mn3 square pyramid,  a cornercorner with one O(11)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(1)LiMn3 trigonal pyramid, corners with three equivalent O(7)LiMn3 trigonal pyramids, edges with two equivalent O(10)Li3Mn3 octahedra,  an edgeedge with one O(9)Li2Mn3 square pyramid,  an edgeedge with one O(11)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(4)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)LiMn3 trigonal pyramid, and  an edgeedge with one O(8)LiMn3 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.812
_cell_length_b   5.812
_cell_length_c   14.243
_cell_angle_alpha   87.822
_cell_angle_beta   87.822
_cell_angle_gamma   60.173
_symmetry_Int_Tables_number   1
_cell_volume   416.997
_cell_formula_units_Z   6
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  0.478  0.704  0.182  1.0
  Li  Li1  1  0.940  0.233  0.191  1.0
  Li  Li2  1  0.704  0.478  0.682  1.0
  Li  Li3  1  0.233  0.940  0.691  1.0
  Li  Li4  1  0.287  0.026  0.322  1.0
  Li  Li5  1  0.026  0.287  0.822  1.0
  Mn  Mn6  1  0.761  0.514  0.491  1.0
  Mn  Mn7  1  0.246  0.000  0.504  1.0
  Mn  Mn8  1  0.471  0.223  0.158  1.0
  Mn  Mn9  1  0.973  0.720  0.160  1.0
  Mn  Mn10  1  0.524  0.273  0.846  1.0
  Mn  Mn11  1  0.024  0.773  0.845  1.0
  Mn  Mn12  1  0.514  0.761  0.991  1.0
  Mn  Mn13  1  0.000  0.246  0.004  1.0
  Mn  Mn14  1  0.720  0.973  0.660  1.0
  Mn  Mn15  1  0.223  0.471  0.658  1.0
  Mn  Mn16  1  0.773  0.024  0.345  1.0
  Mn  Mn17  1  0.273  0.524  0.346  1.0
  O  O18  1  0.694  0.427  0.925  1.0
  O  O19  1  0.177  0.939  0.921  1.0
  O  O20  1  0.323  0.058  0.080  1.0
  O  O21  1  0.811  0.566  0.084  1.0
  O  O22  1  0.427  0.694  0.425  1.0
  O  O23  1  0.939  0.177  0.421  1.0
  O  O24  1  0.566  0.811  0.584  1.0
  O  O25  1  0.058  0.323  0.580  1.0
  O  O26  1  0.178  0.433  0.907  1.0
  O  O27  1  0.690  0.934  0.908  1.0
  O  O28  1  0.311  0.565  0.098  1.0
  O  O29  1  0.819  0.065  0.100  1.0
  O  O30  1  0.433  0.178  0.407  1.0
  O  O31  1  0.934  0.690  0.408  1.0
  O  O32  1  0.565  0.311  0.598  1.0
  O  O33  1  0.065  0.819  0.600  1.0
  O  O34  1  0.355  0.599  0.761  1.0
  O  O35  1  0.857  0.105  0.762  1.0
  O  O36  1  0.143  0.381  0.233  1.0
  O  O37  1  0.635  0.896  0.237  1.0
  O  O38  1  0.599  0.355  0.261  1.0
  O  O39  1  0.105  0.857  0.262  1.0
  O  O40  1  0.381  0.143  0.733  1.0
  O  O41  1  0.896  0.635  0.737  1.0
[/CIF]
.
The crystal structure described by LiMn2O4 crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(3), one O(4), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-47°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(5) atom to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-51°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted MnO6 octahedra that share corners with two equivalent Li(3)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, corners with two equivalent Mn(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(1)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, corners with two equivalent Mn(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the third Mn site, Mn(3) is bonded to one O(11), one O(12), one O(3), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(11), one O(12), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-53°. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(10), one O(11), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(12), one O(2), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Mn(1), one Mn(2), and one Mn(5) atom to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one O(12)Li2Mn3 square pyramid,  a cornercorner with one O(9)Li2Mn3 square pyramid, corners with two equivalent O(11)Li2Mn3 trigonal bipyramids,  a cornercorner with one O(5)LiMn3 trigonal pyramid,  a cornercorner with one O(7)LiMn3 trigonal pyramid,  a cornercorner with one O(8)LiMn3 trigonal pyramid,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(5)LiMn3 trigonal pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one Mn(6) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Mn(4) atom to form distorted OLi2Mn3 trigonal bipyramids that share corners with three equivalent O(10)Li3Mn3 octahedra,  a cornercorner with one O(5)LiMn3 trigonal pyramid,  a cornercorner with one O(7)LiMn3 trigonal pyramid,  a cornercorner with one O(8)LiMn3 trigonal pyramid,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(9)Li2Mn3 square pyramid,  an edgeedge with one O(11)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(1)LiMn3 trigonal pyramid,  an edgeedge with one O(7)LiMn3 trigonal pyramid, and  an edgeedge with one O(8)LiMn3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 8-14°. In the fifth O site, O(5) is bonded to one Li(3), one Mn(2), one Mn(5), and one Mn(6) atom to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(10)Li3Mn3 octahedra,  a cornercorner with one O(4)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(1)LiMn3 trigonal pyramid,  a cornercorner with one O(8)LiMn3 trigonal pyramid,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(9)Li2Mn3 square pyramid,  an edgeedge with one O(11)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(1)LiMn3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 9-12°. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the seventh O site, O(7) is bonded to one Li(1), one Mn(1), one Mn(3), and one Mn(4) atom to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(12)Li2Mn3 square pyramids,  a cornercorner with one O(4)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(1)LiMn3 trigonal pyramid, corners with two equivalent O(8)LiMn3 trigonal pyramids,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(9)Li2Mn3 square pyramid,  an edgeedge with one O(11)Li2Mn3 trigonal bipyramid, and  an edgeedge with one O(4)Li2Mn3 trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(2), one Mn(2), one Mn(3), and one Mn(4) atom to form OLiMn3 trigonal pyramids that share  a cornercorner with one O(4)Li2Mn3 trigonal bipyramid, corners with three equivalent O(11)Li2Mn3 trigonal bipyramids,  a cornercorner with one O(1)LiMn3 trigonal pyramid,  a cornercorner with one O(5)LiMn3 trigonal pyramid, corners with two equivalent O(7)LiMn3 trigonal pyramids,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(9)Li2Mn3 square pyramid, and  an edgeedge with one O(4)Li2Mn3 trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Mn(3), one Mn(5), and one Mn(6) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(12)Li2Mn3 square pyramid,  a cornercorner with one O(11)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(1)LiMn3 trigonal pyramid, edges with two equivalent O(10)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(11)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(4)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)LiMn3 trigonal pyramid,  an edgeedge with one O(7)LiMn3 trigonal pyramid, and  an edgeedge with one O(8)LiMn3 trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Li(3), one Mn(4), one Mn(5), and one Mn(6) atom to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li2Mn3 trigonal bipyramids, corners with three equivalent O(5)LiMn3 trigonal pyramids, edges with two equivalent O(12)Li2Mn3 square pyramids, edges with two equivalent O(9)Li2Mn3 square pyramids, edges with two equivalent O(11)Li2Mn3 trigonal bipyramids,  an edgeedge with one O(1)LiMn3 trigonal pyramid,  an edgeedge with one O(7)LiMn3 trigonal pyramid, and  an edgeedge with one O(8)LiMn3 trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Mn(3), one Mn(4), and one Mn(5) atom to form OLi2Mn3 trigonal bipyramids that share  a cornercorner with one O(12)Li2Mn3 square pyramid,  a cornercorner with one O(9)Li2Mn3 square pyramid, corners with two equivalent O(1)LiMn3 trigonal pyramids, corners with three equivalent O(8)LiMn3 trigonal pyramids, edges with two equivalent O(10)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(9)Li2Mn3 square pyramid,  an edgeedge with one O(4)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)LiMn3 trigonal pyramid, and  an edgeedge with one O(7)LiMn3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Mn(3), one Mn(4), and one Mn(6) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(9)Li2Mn3 square pyramid,  a cornercorner with one O(11)Li2Mn3 trigonal bipyramid,  a cornercorner with one O(1)LiMn3 trigonal pyramid, corners with three equivalent O(7)LiMn3 trigonal pyramids, edges with two equivalent O(10)Li3Mn3 octahedra,  an edgeedge with one O(9)Li2Mn3 square pyramid,  an edgeedge with one O(11)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(4)Li2Mn3 trigonal bipyramid,  an edgeedge with one O(5)LiMn3 trigonal pyramid, and  an edgeedge with one O(8)LiMn3 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.812
_cell_length_b   5.812
_cell_length_c   14.243
_cell_angle_alpha   87.822
_cell_angle_beta   87.822
_cell_angle_gamma   60.173
_symmetry_Int_Tables_number   1
_cell_volume   416.997
_cell_formula_units_Z   6
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  0.478  0.704  0.182  1.0
  Li  Li1  1  0.940  0.233  0.191  1.0
  Li  Li2  1  0.704  0.478  0.682  1.0
  Li  Li3  1  0.233  0.940  0.691  1.0
  Li  Li4  1  0.287  0.026  0.322  1.0
  Li  Li5  1  0.026  0.287  0.822  1.0
  Mn  Mn6  1  0.761  0.514  0.491  1.0
  Mn  Mn7  1  0.246  0.000  0.504  1.0
  Mn  Mn8  1  0.471  0.223  0.158  1.0
  Mn  Mn9  1  0.973  0.720  0.160  1.0
  Mn  Mn10  1  0.524  0.273  0.846  1.0
  Mn  Mn11  1  0.024  0.773  0.845  1.0
  Mn  Mn12  1  0.514  0.761  0.991  1.0
  Mn  Mn13  1  0.000  0.246  0.004  1.0
  Mn  Mn14  1  0.720  0.973  0.660  1.0
  Mn  Mn15  1  0.223  0.471  0.658  1.0
  Mn  Mn16  1  0.773  0.024  0.345  1.0
  Mn  Mn17  1  0.273  0.524  0.346  1.0
  O  O18  1  0.694  0.427  0.925  1.0
  O  O19  1  0.177  0.939  0.921  1.0
  O  O20  1  0.323  0.058  0.080  1.0
  O  O21  1  0.811  0.566  0.084  1.0
  O  O22  1  0.427  0.694  0.425  1.0
  O  O23  1  0.939  0.177  0.421  1.0
  O  O24  1  0.566  0.811  0.584  1.0
  O  O25  1  0.058  0.323  0.580  1.0
  O  O26  1  0.178  0.433  0.907  1.0
  O  O27  1  0.690  0.934  0.908  1.0
  O  O28  1  0.311  0.565  0.098  1.0
  O  O29  1  0.819  0.065  0.100  1.0
  O  O30  1  0.433  0.178  0.407  1.0
  O  O31  1  0.934  0.690  0.408  1.0
  O  O32  1  0.565  0.311  0.598  1.0
  O  O33  1  0.065  0.819  0.600  1.0
  O  O34  1  0.355  0.599  0.761  1.0
  O  O35  1  0.857  0.105  0.762  1.0
  O  O36  1  0.143  0.381  0.233  1.0
  O  O37  1  0.635  0.896  0.237  1.0
  O  O38  1  0.599  0.355  0.261  1.0
  O  O39  1  0.105  0.857  0.262  1.0
  O  O40  1  0.381  0.143  0.733  1.0
  O  O41  1  0.896  0.635  0.737  1.0
[/CIF]
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