Li3Fe4CoO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two 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 Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(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 Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(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 Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 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 Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(3), and one Co(1) atom to form OLi3Fe2Co octahedra that share corners with six equivalent O(1)Li3Fe2Co octahedra, edges with four equivalent O(3)Li2Fe4 octahedra, and edges with eight equivalent O(2)Li2Fe3Co octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), one Fe(3), and one Co(1) atom to form OLi2Fe3Co octahedra that share corners with six equivalent O(2)Li2Fe3Co octahedra, edges with four equivalent O(2)Li2Fe3Co octahedra, edges with four equivalent O(3)Li2Fe4 octahedra, and edges with four equivalent O(1)Li3Fe2Co octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(3)Li2Fe4 octahedra, edges with four equivalent O(1)Li3Fe2Co octahedra, and edges with eight equivalent O(2)Li2Fe3Co octahedra. The corner-sharing octahedra are not tilted.
Li3Fe4CoO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two 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 Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Both Li(1)-O(1) bond lengths are 2.21 Å. Both Li(1)-O(2) bond lengths are 2.21 Å. Both Li(1)-O(3) bond lengths are 2.16 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Li(2)-O(1) bond lengths are 2.18 Å. All Li(2)-O(2) bond lengths are 2.12 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(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 Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Both Fe(1)-O(3) bond lengths are 2.07 Å. All Fe(1)-O(2) bond lengths are 2.07 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(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 Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. Both Fe(2)-O(3) bond lengths are 2.21 Å. All Fe(2)-O(2) bond lengths are 2.17 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 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 Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Both Fe(3)-O(1) bond lengths are 2.04 Å. Both Fe(3)-O(2) bond lengths are 2.07 Å. Both Fe(3)-O(3) bond lengths are 2.08 Å. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Co(1)-O(1) bond lengths are 2.11 Å. All Co(1)-O(2) bond lengths are 2.12 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(3), and one Co(1) atom to form OLi3Fe2Co octahedra that share corners with six equivalent O(1)Li3Fe2Co octahedra, edges with four equivalent O(3)Li2Fe4 octahedra, and edges with eight equivalent O(2)Li2Fe3Co octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), one Fe(3), and one Co(1) atom to form OLi2Fe3Co octahedra that share corners with six equivalent O(2)Li2Fe3Co octahedra, edges with four equivalent O(2)Li2Fe3Co octahedra, edges with four equivalent O(3)Li2Fe4 octahedra, and edges with four equivalent O(1)Li3Fe2Co octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(3)Li2Fe4 octahedra, edges with four equivalent O(1)Li3Fe2Co octahedra, and edges with eight equivalent O(2)Li2Fe3Co octahedra. The corner-sharing octahedra are not tilted.