Li2Cr2CoO6 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with five equivalent Cr(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 4-17°. Cr(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CrO6 octahedra that share corners with five equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 4-17°. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share  a cornercorner with one O(1)Li3Cr2Co octahedra, corners with four equivalent O(3)Li2Cr3 square pyramids, edges with four equivalent O(1)Li3Cr2Co octahedra, and edges with four equivalent O(3)Li2Cr3 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent Cr(1) atoms to form OLi2Cr3 square pyramids that share corners with four equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, and edges with four equivalent O(3)Li2Cr3 square pyramids. The corner-sharing octahedral tilt angles range from 1-14°.
Li2Cr2CoO6 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with five equivalent Cr(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 4-17°. The Li(1)-O(2) bond length is 2.05 Å. There is one shorter (2.08 Å) and one longer (2.11 Å) Li(1)-O(3) bond length. There are a spread of Li(1)-O(1) bond distances ranging from 2.12-2.54 Å. Cr(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CrO6 octahedra that share corners with five equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 4-17°. The Cr(1)-O(2) bond length is 2.05 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Cr(1)-O(1) bond length. There is one shorter (2.00 Å) and two longer (2.02 Å) Cr(1)-O(3) bond lengths. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 4°. Both Co(1)-O(1) bond lengths are 1.97 Å. There are two shorter (1.81 Å) and two longer (2.12 Å) Co(1)-O(2) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share  a cornercorner with one O(1)Li3Cr2Co octahedra, corners with four equivalent O(3)Li2Cr3 square pyramids, edges with four equivalent O(1)Li3Cr2Co octahedra, and edges with four equivalent O(3)Li2Cr3 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent Cr(1) atoms to form OLi2Cr3 square pyramids that share corners with four equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, and edges with four equivalent O(3)Li2Cr3 square pyramids. The corner-sharing octahedral tilt angles range from 1-14°.