Li4Cr3CoO8 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Li sites. In the first Li site, 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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 5-6°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Cr site, Cr(2) 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 Li(2)O6 octahedra, edges with two equivalent Li(3)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 5-6°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(2)Li3Cr2Co octahedra, and edges with four equivalent O(3)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with two equivalent O(2)Li3Cr2Co octahedra, corners with four equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, and edges with eight equivalent O(1)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share corners with two equivalent O(3)Li3Cr3 octahedra, corners with four equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, and edges with eight equivalent O(1)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li4Cr3CoO8 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Li sites. In the first Li site, 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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 5-6°. Both Li(1)-O(1) bond lengths are 2.15 Å. Both Li(1)-O(2) bond lengths are 2.14 Å. Both Li(1)-O(3) bond lengths are 2.18 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Li(2)-O(2) bond lengths are 2.16 Å. All Li(2)-O(1) bond lengths are 2.16 Å. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Li(3)-O(3) bond lengths are 2.15 Å. All Li(3)-O(1) bond lengths are 2.16 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Cr(1)-O(3) bond lengths are 2.02 Å. All Cr(1)-O(1) bond lengths are 2.03 Å. In the second Cr site, Cr(2) 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 Li(2)O6 octahedra, edges with two equivalent Li(3)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 5-6°. Both Cr(2)-O(1) bond lengths are 2.02 Å. Both Cr(2)-O(2) bond lengths are 2.03 Å. Both Cr(2)-O(3) bond lengths are 2.02 Å. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Co(1)-O(2) bond lengths are 2.01 Å. All Co(1)-O(1) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with six equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(1)Li3Cr2Co octahedra, edges with four equivalent O(2)Li3Cr2Co octahedra, and edges with four equivalent O(3)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with two equivalent O(2)Li3Cr2Co octahedra, corners with four equivalent O(3)Li3Cr3 octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, and edges with eight equivalent O(1)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form OLi3Cr3 octahedra that share corners with two equivalent O(3)Li3Cr3 octahedra, corners with four equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(2)Li3Cr2Co octahedra, edges with two equivalent O(3)Li3Cr3 octahedra, and edges with eight equivalent O(1)Li3Cr2Co octahedra. The corner-sharing octahedral tilt angles range from 0-1°.