Li3Fe3NiO8 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(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, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) 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, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Ni(1) atom to form OLi2Fe2Ni square pyramids that share corners with two equivalent O(2)Li2Fe3 square pyramids, corners with seven equivalent O(1)Li2Fe2Ni square pyramids, edges with four equivalent O(3)Li3Fe2Ni octahedra, edges with two equivalent O(1)Li2Fe2Ni square pyramids, and edges with two equivalent O(2)Li2Fe3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(1)Li2Fe2Ni square pyramids, corners with five equivalent O(2)Li2Fe3 square pyramids, edges with four equivalent O(3)Li3Fe2Ni octahedra, and edges with four equivalent O(1)Li2Fe2Ni square pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share corners with six equivalent O(3)Li3Fe2Ni octahedra, edges with four equivalent O(2)Li2Fe3 square pyramids, and edges with eight equivalent O(1)Li2Fe2Ni square pyramids. The corner-sharing octahedra are not tilted.
Li3Fe3NiO8 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(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, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. Both Li(1)-O(1) bond lengths are 2.15 Å. Both Li(1)-O(2) bond lengths are 2.15 Å. Both Li(1)-O(3) bond lengths are 2.20 Å. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. Both Li(2)-O(3) bond lengths are 2.14 Å. All Li(2)-O(1) bond lengths are 2.14 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) 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, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. Both Fe(1)-O(1) bond lengths are 2.04 Å. Both Fe(1)-O(2) bond lengths are 2.07 Å. Both Fe(1)-O(3) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Both Fe(2)-O(2) bond lengths are 1.95 Å. All Fe(2)-O(1) bond lengths are 1.91 Å. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. Both Ni(1)-O(3) bond lengths are 2.04 Å. All Ni(1)-O(1) bond lengths are 2.10 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Ni(1) atom to form OLi2Fe2Ni square pyramids that share corners with two equivalent O(2)Li2Fe3 square pyramids, corners with seven equivalent O(1)Li2Fe2Ni square pyramids, edges with four equivalent O(3)Li3Fe2Ni octahedra, edges with two equivalent O(1)Li2Fe2Ni square pyramids, and edges with two equivalent O(2)Li2Fe3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share corners with four equivalent O(1)Li2Fe2Ni square pyramids, corners with five equivalent O(2)Li2Fe3 square pyramids, edges with four equivalent O(3)Li3Fe2Ni octahedra, and edges with four equivalent O(1)Li2Fe2Ni square pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(1), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share corners with six equivalent O(3)Li3Fe2Ni octahedra, edges with four equivalent O(2)Li2Fe3 square pyramids, and edges with eight equivalent O(1)Li2Fe2Ni square pyramids. The corner-sharing octahedra are not tilted.