Li2Cr3CoO8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Cr site, Cr(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CrO6 octahedra that share edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi2Cr2Co square pyramids that share corners with five equivalent O(1)Li2Cr2Co square pyramids and edges with four equivalent O(3)Li2Cr3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Co(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Cr(2), and two equivalent Cr(1) atoms to form OLi2Cr3 square pyramids that share corners with five equivalent O(3)Li2Cr3 square pyramids and edges with four equivalent O(1)Li2Cr2Co square pyramids.
Li2Cr3CoO8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. Both Li(1)-O(1) bond lengths are 2.17 Å. Both Li(1)-O(2) bond lengths are 2.17 Å. Both Li(1)-O(3) bond lengths are 2.17 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. Both Cr(1)-O(1) bond lengths are 2.02 Å. Both Cr(1)-O(2) bond lengths are 2.03 Å. Both Cr(1)-O(3) bond lengths are 2.02 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CrO6 octahedra that share edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Both Cr(2)-O(3) bond lengths are 1.92 Å. All Cr(2)-O(2) bond lengths are 1.96 Å. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Both Co(1)-O(1) bond lengths are 1.91 Å. All Co(1)-O(2) bond lengths are 1.91 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi2Cr2Co square pyramids that share corners with five equivalent O(1)Li2Cr2Co square pyramids and edges with four equivalent O(3)Li2Cr3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Co(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Cr(2), and two equivalent Cr(1) atoms to form OLi2Cr3 square pyramids that share corners with five equivalent O(3)Li2Cr3 square pyramids and edges with four equivalent O(1)Li2Cr2Co square pyramids.