Li2CrMn3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. Cr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Cr(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Cr(1), and two equivalent Mn(1) atoms to form distorted OLiMn2Cr tetrahedra that share corners with two equivalent O(2)LiMn2Cr tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, and edges with two equivalent O(2)LiMn2Cr tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra.
Li2CrMn3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. The Li(1)-O(3) bond length is 1.97 Å. All Li(1)-O(2) bond lengths are 1.97 Å. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. The Li(2)-O(4) bond length is 1.79 Å. All Li(2)-O(1) bond lengths are 1.92 Å. Cr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Cr(1)-O(1) bond lengths are 2.05 Å. All Cr(1)-O(2) bond lengths are 2.06 Å. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Cr(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. The Mn(1)-O(3) bond length is 1.98 Å. The Mn(1)-O(4) bond length is 1.95 Å. Both Mn(1)-O(1) bond lengths are 2.00 Å. Both Mn(1)-O(2) bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Cr(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Cr(1), and two equivalent Mn(1) atoms to form distorted OLiMn2Cr tetrahedra that share corners with two equivalent O(2)LiMn2Cr tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, and edges with two equivalent O(2)LiMn2Cr tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra.