DOI: 10.17188/1296333
title: Materials Data on Li6Fe5NiO12 by Materials Project

description: Li6Fe5NiO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–52°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–51°. There are a spread of Li–O bond distances ranging from 2.13–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–51°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.04 Å) and four longer (2.05 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.04 Å) and four longer (2.05 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.04 Å) and four longer (2.05 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve LiO6 octahedra, edges with three equivalent FeO6 octahedra, edges with three equivalent NiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Fe–O bond distances ranging from 2.02–2.05 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve LiO6 octahedra, edges with three equivalent FeO6 octahedra, edges with three equivalent NiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Fe–O bond distances ranging from 2.01–2.04 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with twelve LiO6 octahedra, edges with six FeO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with three OLi3Fe3 octahedra, a cornercorner with one OLi3Fe2Ni pentagonal pyramid, edges with nine OLi3Fe3 octahedra, and an edgeedge with one OLi3Fe2Ni pentagonal pyramid. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two Fe3+, and one Ni3+ atom to form distorted OLi3Fe2Ni pentagonal pyramids that share corners with three OLi3Fe3 octahedra, a cornercorner with one OLi3Fe2Ni pentagonal pyramid, edges with three OLi3Fe3 octahedra, and an edgeedge with one OLi3Fe2Ni pentagonal pyramid. The corner-sharing octahedra tilt angles range from 5–7°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Fe3+, and one Ni3+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with three OLi3Fe3 octahedra, a cornercorner with one OLi3Fe2Ni pentagonal pyramid, edges with nine OLi3Fe3 octahedra, and an edgeedge with one OLi3Fe2Ni pentagonal pyramid. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with three OLi3Fe3 octahedra, a cornercorner with one OLi3Fe2Ni pentagonal pyramid, edges with nine OLi3Fe3 octahedra, and an edgeedge with one OLi3Fe2Ni pentagonal pyramid. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Fe3+, and one Ni3+ atom.