Li2CrCoO4 is alpha Po-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) 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 four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)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 4-6°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) 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 four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. Co(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)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 4-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with four equivalent O(3)Li3CrCo2 octahedra, and edges with four equivalent O(4)Li3CrCo2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with four equivalent O(3)Li3CrCo2 octahedra, and edges with four equivalent O(4)Li3CrCo2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Co(1) atoms to form OLi3CrCo2 octahedra that share corners with six equivalent O(4)Li3CrCo2 octahedra, edges with two equivalent O(3)Li3CrCo2 octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, and edges with four equivalent O(2)Li3Cr2Co octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Co(1) atoms to form OLi3CrCo2 octahedra that share corners with six equivalent O(3)Li3CrCo2 octahedra, edges with two equivalent O(3)Li3CrCo2 octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, and edges with four equivalent O(2)Li3Cr2Co octahedra. The corner-sharing octahedra are not tilted.
Li2CrCoO4 is alpha Po-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) 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 four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. The Li(1)-O(3) bond length is 2.17 Å. The Li(1)-O(4) bond length is 2.17 Å. There is one shorter (2.09 Å) and one longer (2.22 Å) Li(1)-O(1) bond length. There is one shorter (2.08 Å) and one longer (2.23 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)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 4-6°. The Li(2)-O(1) bond length is 2.13 Å. The Li(2)-O(2) bond length is 2.14 Å. There is one shorter (2.15 Å) and one longer (2.16 Å) Li(2)-O(3) bond length. There is one shorter (2.15 Å) and one longer (2.17 Å) Li(2)-O(4) bond length. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) 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 four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. The Cr(1)-O(3) bond length is 2.03 Å. The Cr(1)-O(4) bond length is 2.03 Å. Both Cr(1)-O(1) bond lengths are 2.02 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Cr(1)-O(2) bond length. Co(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)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 4-6°. The Co(1)-O(1) bond length is 2.07 Å. The Co(1)-O(2) bond length is 2.07 Å. There is one shorter (1.96 Å) and one longer (2.09 Å) Co(1)-O(3) bond length. There is one shorter (1.96 Å) and one longer (2.10 Å) Co(1)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with four equivalent O(3)Li3CrCo2 octahedra, and edges with four equivalent O(4)Li3CrCo2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(1)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with four equivalent O(3)Li3CrCo2 octahedra, and edges with four equivalent O(4)Li3CrCo2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Co(1) atoms to form OLi3CrCo2 octahedra that share corners with six equivalent O(4)Li3CrCo2 octahedra, edges with two equivalent O(3)Li3CrCo2 octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, and edges with four equivalent O(2)Li3Cr2Co octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Co(1) atoms to form OLi3CrCo2 octahedra that share corners with six equivalent O(3)Li3CrCo2 octahedra, edges with two equivalent O(3)Li3CrCo2 octahedra, edges with two equivalent O(4)Li3CrCo2 octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, and edges with four equivalent O(2)Li3Cr2Co octahedra. The corner-sharing octahedra are not tilted.