The crystal structure described by LiCr2Mn2O8 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(14), one O(18), one O(26), one O(27), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Cr(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Li site, Li(2) is bonded to one O(13), one O(19), one O(23), one O(25), one O(28), and one O(3) atom to form LiO6 octahedra that share  a cornercorner with one Cr(6)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(7)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 8-13°. In the third Li site, Li(3) is bonded to one O(10), one O(20), one O(24), one O(29), one O(31), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Cr(7)O6 octahedra,  a cornercorner with one Cr(8)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the fourth Li site, Li(4) is bonded to one O(11), one O(21), one O(25), one O(28), one O(32), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Cr(7)O6 octahedra,  a cornercorner with one Cr(8)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. There are eight inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(12), one O(15), one O(2), one O(29), one O(5), and one O(6) atom to form CrO6 octahedra that share  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(7)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the second Cr site, Cr(2) is bonded to one O(1), one O(11), one O(17), one O(18), one O(32), and one O(7) atom to form CrO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(8)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Cr(6)O6 octahedra. In the third Cr site, Cr(3) is bonded to one O(15), one O(16), one O(20), one O(21), one O(6), and one O(8) atom to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(5)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(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the fourth Cr site, Cr(4) is bonded to one O(10), one O(11), one O(17), one O(19), one O(24), and one O(25) atom to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and  an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the fifth Cr site, Cr(5) is bonded to one O(13), one O(16), one O(21), one O(22), one O(28), and one O(30) atom to form CrO6 octahedra that share  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(7)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the sixth Cr site, Cr(6) is bonded to one O(1), one O(17), one O(18), one O(25), one O(26), and one O(32) atom to form CrO6 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 Cr(4)O6 octahedra,  an edgeedge with one Cr(8)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the seventh Cr site, Cr(7) is bonded to one O(22), one O(23), one O(28), one O(29), one O(4), and one O(5) atom to form CrO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the eighth Cr site, Cr(8) is bonded to one O(26), one O(27), one O(31), one O(32), one O(7), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-16°. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(22), one O(26), one O(30), one O(4), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Cr(7)O6 octahedra,  an edgeedge with one Cr(8)O6 octahedra, and  an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Mn site, Mn(2) is bonded to one O(2), one O(23), one O(27), one O(3), one O(5), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(7)O6 octahedra,  an edgeedge with one Cr(8)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 are 11°. In the third Mn site, Mn(3) is bonded to one O(13), one O(16), one O(28), one O(30), one O(4), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(7)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Cr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(14), one O(19), one O(3), one O(31), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(8)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(13), one O(18), one O(21), one O(25), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(12), one O(14), one O(20), one O(24), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the seventh Mn site, Mn(7) is bonded to one O(12), one O(15), one O(2), one O(20), one O(23), and one O(29) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(7)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the eighth Mn site, Mn(8) is bonded to one O(14), one O(19), one O(24), one O(27), one O(3), and one O(31) atom to form MnO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(8)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cr(2), one Cr(6), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Cr(1), one Mn(2), and one Mn(7) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Mn(4), and one Mn(8) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Cr(7), one Mn(1), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one Cr(7), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(1), one Cr(3), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Cr(8), and one Mn(1) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(4), one Cr(3), one Mn(3), and one Mn(5) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(8), one Mn(2), and one Mn(4) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(4), one Mn(4), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(4), one Cr(2), one Cr(4), and one Mn(5) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Cr(1), one Mn(6), and one Mn(7) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(5), one Mn(3), and one Mn(5) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(4), one Mn(6), and one Mn(8) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one Cr(3), and one Mn(7) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Cr(3), one Cr(5), and one Mn(3) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(4), and one Cr(6) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Cr(6), and one Mn(5) atom. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(4), one Mn(4), 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 Cr(3), one Mn(6), and one Mn(7) atom. In the twenty-first O site, O(21) is bonded in a see-saw-like geometry to one Li(4), one Cr(3), one Cr(5), and one Mn(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal non-coplanar geometry to one Cr(5), one Cr(7), and one Mn(1) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(7), one Mn(2), and one Mn(7) atom. In the twenty-fourth O site, O(24) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(4), one Mn(6), and one Mn(8) atom. In the twenty-fifth O site, O(25) is bonded to one Li(2), one Li(4), one Cr(4), one Cr(6), and one Mn(5) atom to form edge-sharing OLi2MnCr2 square pyramids. In the twenty-sixth O site, O(26) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(6), one Cr(8), and one Mn(1) atom. In the twenty-seventh O site, O(27) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(8), one Mn(2), and one Mn(8) atom. In the twenty-eighth O site, O(28) is bonded to one Li(2), one Li(4), one Cr(5), one Cr(7), and one Mn(3) atom to form edge-sharing OLi2MnCr2 square pyramids. In the twenty-ninth O site, O(29) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(1), one Cr(7), and one Mn(7) atom. In the thirtieth O site, O(30) is bonded in a distorted T-shaped geometry to one Cr(5), one Mn(1), and one Mn(3) atom. In the thirty-first O site, O(31) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(8), one Mn(4), and one Mn(8) atom. In the thirty-second O site, O(32) is bonded in a rectangular see-saw-like geometry to one Li(4), one Cr(2), one Cr(6), and one Cr(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.863
_cell_length_b   10.119
_cell_length_c   10.297
_cell_angle_alpha   109.171
_cell_angle_beta   90.075
_cell_angle_gamma   90.385
_symmetry_Int_Tables_number   1
_cell_volume   576.966
_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  0.501  0.249  0.251  1.0
  Li  Li1  1  0.737  0.995  0.753  1.0
  Li  Li2  1  0.000  0.502  0.001  1.0
  Li  Li3  1  0.001  0.997  0.490  1.0
  Mn  Mn4  1  0.006  0.501  0.497  1.0
  Mn  Mn5  1  0.998  1.000  0.004  1.0
  Mn  Mn6  1  0.246  0.751  0.502  1.0
  Mn  Mn7  1  0.249  0.245  0.996  1.0
  Mn  Mn8  1  0.500  1.000  0.497  1.0
  Mn  Mn9  1  0.499  0.502  0.001  1.0
  Mn  Mn10  1  0.750  0.752  1.000  1.0
  Mn  Mn11  1  0.749  0.249  1.000  1.0
  Cr  Cr12  1  0.255  0.757  0.001  1.0
  Cr  Cr13  1  0.252  0.254  0.503  1.0
  Cr  Cr14  1  0.497  0.750  0.250  1.0
  Cr  Cr15  1  0.498  0.252  0.752  1.0
  Cr  Cr16  1  0.741  0.740  0.497  1.0
  Cr  Cr17  1  0.752  0.257  0.506  1.0
  Cr  Cr18  1  0.004  0.747  0.750  1.0
  Cr  Cr19  1  0.001  0.249  0.249  1.0
  O  O20  1  0.003  0.373  0.601  1.0
  O  O21  1  0.996  0.871  0.104  1.0
  O  O22  1  0.991  0.128  0.896  1.0
  O  O23  1  0.223  0.631  0.612  1.0
  O  O24  1  0.219  0.873  0.892  1.0
  O  O25  1  0.274  0.627  0.109  1.0
  O  O26  1  0.229  0.367  0.385  1.0
  O  O27  1  0.273  0.872  0.389  1.0
  O  O28  1  0.226  0.133  0.115  1.0
  O  O29  1  0.274  0.371  0.890  1.0
  O  O30  1  0.275  0.129  0.610  1.0
  O  O31  1  0.504  0.632  0.899  1.0
  O  O32  1  0.500  0.871  0.604  1.0
  O  O33  1  0.498  0.360  0.103  1.0
  O  O34  1  0.500  0.850  0.112  1.0
  O  O35  1  0.495  0.650  0.389  1.0
  O  O36  1  0.505  0.349  0.614  1.0
  O  O37  1  0.502  0.136  0.396  1.0
  O  O38  1  0.504  0.144  0.883  1.0
  O  O39  1  0.725  0.630  0.111  1.0
  O  O40  1  0.724  0.872  0.391  1.0
  O  O41  1  0.785  0.628  0.608  1.0
  O  O42  1  0.782  0.872  0.885  1.0
  O  O43  1  0.725  0.373  0.892  1.0
  O  O44  1  0.723  0.124  0.616  1.0
  O  O45  1  0.778  0.368  0.385  1.0
  O  O46  1  0.772  0.134  0.116  1.0
  O  O47  1  0.992  0.856  0.612  1.0
  O  O48  1  0.001  0.647  0.893  1.0
  O  O49  1  0.005  0.632  0.397  1.0
  O  O50  1  0.004  0.352  0.106  1.0
  O  O51  1  0.998  0.148  0.393  1.0
[/CIF]
.
The crystal structure described by LiCr2Mn2O8 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(14), one O(18), one O(26), one O(27), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Cr(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Li site, Li(2) is bonded to one O(13), one O(19), one O(23), one O(25), one O(28), and one O(3) atom to form LiO6 octahedra that share  a cornercorner with one Cr(6)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(7)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 8-13°. In the third Li site, Li(3) is bonded to one O(10), one O(20), one O(24), one O(29), one O(31), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Cr(7)O6 octahedra,  a cornercorner with one Cr(8)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the fourth Li site, Li(4) is bonded to one O(11), one O(21), one O(25), one O(28), one O(32), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Cr(7)O6 octahedra,  a cornercorner with one Cr(8)O6 octahedra, corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Cr(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. There are eight inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(12), one O(15), one O(2), one O(29), one O(5), and one O(6) atom to form CrO6 octahedra that share  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(7)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(7)O6 octahedra. In the second Cr site, Cr(2) is bonded to one O(1), one O(11), one O(17), one O(18), one O(32), and one O(7) atom to form CrO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(8)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Cr(6)O6 octahedra. In the third Cr site, Cr(3) is bonded to one O(15), one O(16), one O(20), one O(21), one O(6), and one O(8) atom to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(5)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(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the fourth Cr site, Cr(4) is bonded to one O(10), one O(11), one O(17), one O(19), one O(24), and one O(25) atom to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and  an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the fifth Cr site, Cr(5) is bonded to one O(13), one O(16), one O(21), one O(22), one O(28), and one O(30) atom to form CrO6 octahedra that share  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(7)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the sixth Cr site, Cr(6) is bonded to one O(1), one O(17), one O(18), one O(25), one O(26), and one O(32) atom to form CrO6 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 Cr(4)O6 octahedra,  an edgeedge with one Cr(8)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the seventh Cr site, Cr(7) is bonded to one O(22), one O(23), one O(28), one O(29), one O(4), and one O(5) atom to form CrO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the eighth Cr site, Cr(8) is bonded to one O(26), one O(27), one O(31), one O(32), one O(7), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-16°. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(22), one O(26), one O(30), one O(4), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Cr(7)O6 octahedra,  an edgeedge with one Cr(8)O6 octahedra, and  an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Mn site, Mn(2) is bonded to one O(2), one O(23), one O(27), one O(3), one O(5), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(7)O6 octahedra,  an edgeedge with one Cr(8)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 are 11°. In the third Mn site, Mn(3) is bonded to one O(13), one O(16), one O(28), one O(30), one O(4), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(7)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Cr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(14), one O(19), one O(3), one O(31), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(8)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(13), one O(18), one O(21), one O(25), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(5)O6 octahedra,  an edgeedge with one Cr(6)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(12), one O(14), one O(20), one O(24), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the seventh Mn site, Mn(7) is bonded to one O(12), one O(15), one O(2), one O(20), one O(23), and one O(29) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Cr(7)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the eighth Mn site, Mn(8) is bonded to one O(14), one O(19), one O(24), one O(27), one O(3), and one O(31) atom to form MnO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(4)O6 octahedra,  an edgeedge with one Cr(8)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cr(2), one Cr(6), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Cr(1), one Mn(2), and one Mn(7) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Mn(4), and one Mn(8) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Cr(7), one Mn(1), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one Cr(7), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(1), one Cr(3), and one Mn(6) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Cr(8), and one Mn(1) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(4), one Cr(3), one Mn(3), and one Mn(5) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(8), one Mn(2), and one Mn(4) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(4), one Mn(4), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(4), one Cr(2), one Cr(4), and one Mn(5) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Cr(1), one Mn(6), and one Mn(7) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(5), one Mn(3), and one Mn(5) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(4), one Mn(6), and one Mn(8) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1), one Cr(3), and one Mn(7) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Cr(3), one Cr(5), and one Mn(3) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Cr(2), one Cr(4), and one Cr(6) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Cr(6), and one Mn(5) atom. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(4), one Mn(4), 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 Cr(3), one Mn(6), and one Mn(7) atom. In the twenty-first O site, O(21) is bonded in a see-saw-like geometry to one Li(4), one Cr(3), one Cr(5), and one Mn(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal non-coplanar geometry to one Cr(5), one Cr(7), and one Mn(1) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(7), one Mn(2), and one Mn(7) atom. In the twenty-fourth O site, O(24) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(4), one Mn(6), and one Mn(8) atom. In the twenty-fifth O site, O(25) is bonded to one Li(2), one Li(4), one Cr(4), one Cr(6), and one Mn(5) atom to form edge-sharing OLi2MnCr2 square pyramids. In the twenty-sixth O site, O(26) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(6), one Cr(8), and one Mn(1) atom. In the twenty-seventh O site, O(27) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(8), one Mn(2), and one Mn(8) atom. In the twenty-eighth O site, O(28) is bonded to one Li(2), one Li(4), one Cr(5), one Cr(7), and one Mn(3) atom to form edge-sharing OLi2MnCr2 square pyramids. In the twenty-ninth O site, O(29) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(1), one Cr(7), and one Mn(7) atom. In the thirtieth O site, O(30) is bonded in a distorted T-shaped geometry to one Cr(5), one Mn(1), and one Mn(3) atom. In the thirty-first O site, O(31) is bonded in a rectangular see-saw-like geometry to one Li(3), one Cr(8), one Mn(4), and one Mn(8) atom. In the thirty-second O site, O(32) is bonded in a rectangular see-saw-like geometry to one Li(4), one Cr(2), one Cr(6), and one Cr(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.863
_cell_length_b   10.119
_cell_length_c   10.297
_cell_angle_alpha   109.171
_cell_angle_beta   90.075
_cell_angle_gamma   90.385
_symmetry_Int_Tables_number   1
_cell_volume   576.966
_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  0.501  0.249  0.251  1.0
  Li  Li1  1  0.737  0.995  0.753  1.0
  Li  Li2  1  0.000  0.502  0.001  1.0
  Li  Li3  1  0.001  0.997  0.490  1.0
  Mn  Mn4  1  0.006  0.501  0.497  1.0
  Mn  Mn5  1  0.998  1.000  0.004  1.0
  Mn  Mn6  1  0.246  0.751  0.502  1.0
  Mn  Mn7  1  0.249  0.245  0.996  1.0
  Mn  Mn8  1  0.500  1.000  0.497  1.0
  Mn  Mn9  1  0.499  0.502  0.001  1.0
  Mn  Mn10  1  0.750  0.752  1.000  1.0
  Mn  Mn11  1  0.749  0.249  1.000  1.0
  Cr  Cr12  1  0.255  0.757  0.001  1.0
  Cr  Cr13  1  0.252  0.254  0.503  1.0
  Cr  Cr14  1  0.497  0.750  0.250  1.0
  Cr  Cr15  1  0.498  0.252  0.752  1.0
  Cr  Cr16  1  0.741  0.740  0.497  1.0
  Cr  Cr17  1  0.752  0.257  0.506  1.0
  Cr  Cr18  1  0.004  0.747  0.750  1.0
  Cr  Cr19  1  0.001  0.249  0.249  1.0
  O  O20  1  0.003  0.373  0.601  1.0
  O  O21  1  0.996  0.871  0.104  1.0
  O  O22  1  0.991  0.128  0.896  1.0
  O  O23  1  0.223  0.631  0.612  1.0
  O  O24  1  0.219  0.873  0.892  1.0
  O  O25  1  0.274  0.627  0.109  1.0
  O  O26  1  0.229  0.367  0.385  1.0
  O  O27  1  0.273  0.872  0.389  1.0
  O  O28  1  0.226  0.133  0.115  1.0
  O  O29  1  0.274  0.371  0.890  1.0
  O  O30  1  0.275  0.129  0.610  1.0
  O  O31  1  0.504  0.632  0.899  1.0
  O  O32  1  0.500  0.871  0.604  1.0
  O  O33  1  0.498  0.360  0.103  1.0
  O  O34  1  0.500  0.850  0.112  1.0
  O  O35  1  0.495  0.650  0.389  1.0
  O  O36  1  0.505  0.349  0.614  1.0
  O  O37  1  0.502  0.136  0.396  1.0
  O  O38  1  0.504  0.144  0.883  1.0
  O  O39  1  0.725  0.630  0.111  1.0
  O  O40  1  0.724  0.872  0.391  1.0
  O  O41  1  0.785  0.628  0.608  1.0
  O  O42  1  0.782  0.872  0.885  1.0
  O  O43  1  0.725  0.373  0.892  1.0
  O  O44  1  0.723  0.124  0.616  1.0
  O  O45  1  0.778  0.368  0.385  1.0
  O  O46  1  0.772  0.134  0.116  1.0
  O  O47  1  0.992  0.856  0.612  1.0
  O  O48  1  0.001  0.647  0.893  1.0
  O  O49  1  0.005  0.632  0.397  1.0
  O  O50  1  0.004  0.352  0.106  1.0
  O  O51  1  0.998  0.148  0.393  1.0
[/CIF]
.