Li2Cr3MnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, and edges with six equivalent Cr(1)O6 octahedra. Cr(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Mn(1) is bonded to one O(4) and three equivalent O(3) atoms to form MnO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Cr(1) atoms to form distorted OLi2Cr2 trigonal pyramids that share corners with seven equivalent O(3)LiMnCr2 tetrahedra, corners with two equivalent O(2)Li2Cr2 trigonal pyramids, corners with two equivalent O(4)MnCr3 trigonal pyramids, and edges with two equivalent O(2)Li2Cr2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Cr(1), and one Mn(1) atom to form distorted OLiMnCr2 tetrahedra that share corners with two equivalent O(3)LiMnCr2 tetrahedra,  a cornercorner with one O(4)MnCr3 trigonal pyramid, corners with seven equivalent O(2)Li2Cr2 trigonal pyramids, edges with two equivalent O(3)LiMnCr2 tetrahedra, and  an edgeedge with one O(4)MnCr3 trigonal pyramid. In the fourth O site, O(4) is bonded to three equivalent Cr(1) and one Mn(1) atom to form distorted OMnCr3 trigonal pyramids that share corners with three equivalent O(3)LiMnCr2 tetrahedra, corners with six equivalent O(2)Li2Cr2 trigonal pyramids, and edges with three equivalent O(3)LiMnCr2 tetrahedra.
Li2Cr3MnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. The Li(1)-O(1) bond length is 2.01 Å. All Li(1)-O(2) bond lengths are 2.01 Å. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, and edges with six equivalent Cr(1)O6 octahedra. All Li(2)-O(2) bond lengths are 2.12 Å. All Li(2)-O(3) bond lengths are 2.09 Å. Cr(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The Cr(1)-O(1) bond length is 2.00 Å. The Cr(1)-O(4) bond length is 2.03 Å. Both Cr(1)-O(2) bond lengths are 1.90 Å. Both Cr(1)-O(3) bond lengths are 1.96 Å. Mn(1) is bonded to one O(4) and three equivalent O(3) atoms to form MnO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. The Mn(1)-O(4) bond length is 2.05 Å. All Mn(1)-O(3) bond lengths are 2.01 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Cr(1) atoms to form distorted OLi2Cr2 trigonal pyramids that share corners with seven equivalent O(3)LiMnCr2 tetrahedra, corners with two equivalent O(2)Li2Cr2 trigonal pyramids, corners with two equivalent O(4)MnCr3 trigonal pyramids, and edges with two equivalent O(2)Li2Cr2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Cr(1), and one Mn(1) atom to form distorted OLiMnCr2 tetrahedra that share corners with two equivalent O(3)LiMnCr2 tetrahedra,  a cornercorner with one O(4)MnCr3 trigonal pyramid, corners with seven equivalent O(2)Li2Cr2 trigonal pyramids, edges with two equivalent O(3)LiMnCr2 tetrahedra, and  an edgeedge with one O(4)MnCr3 trigonal pyramid. In the fourth O site, O(4) is bonded to three equivalent Cr(1) and one Mn(1) atom to form distorted OMnCr3 trigonal pyramids that share corners with three equivalent O(3)LiMnCr2 tetrahedra, corners with six equivalent O(2)Li2Cr2 trigonal pyramids, and edges with three equivalent O(3)LiMnCr2 tetrahedra.