Li2Cr3CoO8 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 Co(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 Co(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Co(1) is bonded to one O(4) and three equivalent O(3) atoms to form CoO4 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 58-62°. 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 two equivalent O(4)Cr3Co trigonal pyramids, corners with two equivalent O(2)Li2Cr2 trigonal pyramids, corners with seven equivalent O(3)LiCr2Co 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 Co(1) atom to form distorted OLiCr2Co trigonal pyramids that share  a cornercorner with one O(4)Cr3Co trigonal pyramid, corners with two equivalent O(3)LiCr2Co trigonal pyramids, corners with seven equivalent O(2)Li2Cr2 trigonal pyramids,  an edgeedge with one O(4)Cr3Co trigonal pyramid, and edges with two equivalent O(3)LiCr2Co trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Cr(1) and one Co(1) atom to form distorted OCr3Co trigonal pyramids that share corners with three equivalent O(3)LiCr2Co trigonal pyramids, corners with six equivalent O(2)Li2Cr2 trigonal pyramids, and edges with three equivalent O(3)LiCr2Co trigonal pyramids.
Li2Cr3CoO8 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 1.98 Å. All Li(1)-O(2) bond lengths are 2.00 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 Co(1)O4 tetrahedra, and edges with six equivalent Cr(1)O6 octahedra. All Li(2)-O(2) bond lengths are 2.11 Å. All Li(2)-O(3) bond lengths are 2.08 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 Co(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 1.99 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. Co(1) is bonded to one O(4) and three equivalent O(3) atoms to form CoO4 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 58-62°. The Co(1)-O(4) bond length is 1.99 Å. All Co(1)-O(3) bond lengths are 1.97 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 two equivalent O(4)Cr3Co trigonal pyramids, corners with two equivalent O(2)Li2Cr2 trigonal pyramids, corners with seven equivalent O(3)LiCr2Co 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 Co(1) atom to form distorted OLiCr2Co trigonal pyramids that share  a cornercorner with one O(4)Cr3Co trigonal pyramid, corners with two equivalent O(3)LiCr2Co trigonal pyramids, corners with seven equivalent O(2)Li2Cr2 trigonal pyramids,  an edgeedge with one O(4)Cr3Co trigonal pyramid, and edges with two equivalent O(3)LiCr2Co trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Cr(1) and one Co(1) atom to form distorted OCr3Co trigonal pyramids that share corners with three equivalent O(3)LiCr2Co trigonal pyramids, corners with six equivalent O(2)Li2Cr2 trigonal pyramids, and edges with three equivalent O(3)LiCr2Co trigonal pyramids.