Li7Co5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Li site, Li(3) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, edges with three equivalent Co(3)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fourth Li site, Li(4) is bonded to six equivalent O(2) atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Co site, Co(2) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Co site, Co(3) is bonded to six equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with six equivalent Li(3)O6 octahedra, and edges with six equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(3)Li3Co3 octahedra, edges with three equivalent O(2)Li6 octahedra, and edges with six equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Li(4) atoms to form OLi6 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, and edges with nine equivalent O(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to three equivalent Li(2) and three equivalent Co(1) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the fourth O site, O(4) is bonded to three equivalent Li(3) and three equivalent Co(2) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to three equivalent Li(3) and three equivalent Co(3) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to three equivalent Li(2) and three equivalent Co(2) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.
Li7Co5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are two shorter (2.19 Å) and one longer (2.23 Å) Li(1)-O(1) bond length. There is one shorter (2.04 Å) and two longer (2.07 Å) Li(1)-O(2) bond lengths. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are two shorter (2.12 Å) and one longer (2.14 Å) Li(2)-O(3) bond length. There is one shorter (2.11 Å) and two longer (2.18 Å) Li(2)-O(6) bond lengths. In the third Li site, Li(3) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, edges with three equivalent Co(3)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There is one shorter (2.10 Å) and two longer (2.18 Å) Li(3)-O(4) bond lengths. There are two shorter (2.15 Å) and one longer (2.18 Å) Li(3)-O(5) bond length. In the fourth Li site, Li(4) is bonded to six equivalent O(2) atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.09 Å) and four longer (2.14 Å) Li(4)-O(2) bond lengths. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There is one shorter (1.92 Å) and two longer (2.06 Å) Co(1)-O(1) bond lengths. There is one shorter (1.94 Å) and two longer (2.08 Å) Co(1)-O(3) bond lengths. In the second Co site, Co(2) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two shorter (2.03 Å) and one longer (2.04 Å) Co(2)-O(4) bond length. There are two shorter (2.03 Å) and one longer (2.04 Å) Co(2)-O(6) bond length. In the third Co site, Co(3) is bonded to six equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with six equivalent Li(3)O6 octahedra, and edges with six equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two shorter (1.95 Å) and four longer (2.07 Å) Co(3)-O(5) bond lengths. There are six inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(3)Li3Co3 octahedra, edges with three equivalent O(2)Li6 octahedra, and edges with six equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Li(4) atoms to form OLi6 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, and edges with nine equivalent O(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to three equivalent Li(2) and three equivalent Co(1) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the fourth O site, O(4) is bonded to three equivalent Li(3) and three equivalent Co(2) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to three equivalent Li(3) and three equivalent Co(3) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to three equivalent Li(2) and three equivalent Co(2) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.