Li4MnCo3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(3) and three equivalent O(4) 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(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two 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 1-4°. In the second Co site, Co(2) is bonded to six equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) 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)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Co3 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, and edges with nine equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O(4) is bonded to three equivalent Li(1) and three equivalent Co(2) atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li4MnCo3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(3) and three equivalent O(4) 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(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li(1)-O(3) bond lengths are 2.13 Å. All Li(1)-O(4) bond lengths are 2.15 Å. In the second Li site, Li(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. All Li(2)-O(1) bond lengths are 2.04 Å. All Li(2)-O(2) bond lengths are 2.26 Å. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mn(1)-O(2) bond lengths are 2.01 Å. There are two 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 1-4°. All Co(1)-O(1) bond lengths are 2.07 Å. All Co(1)-O(3) bond lengths are 2.03 Å. In the second Co site, Co(2) is bonded to six equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Co(2)-O(4) bond lengths are 2.04 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) 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)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Co3 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, and edges with nine equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O(4) is bonded to three equivalent Li(1) and three equivalent Co(2) atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.