DOI: 10.17188/1298067
title: Materials Data on Li3Fe2(NiO4)2 by Materials Project

description: Li3Fe2(NiO4)2 crystallizes in the triclinic P-1 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 six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are four shorter (2.09 Å) and two longer (2.16 Å) Li–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. There is four shorter (1.89 Å) and two longer (1.92 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (2.04 Å) and four longer (2.05 Å) Fe–O bond lengths. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ni–O bond distances ranging from 1.92–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and two Ni+3.50+ atoms to form OLi2FeNi2 square pyramids that share corners with nine OLi2Fe2Ni square pyramids, edges with four equivalent OLi3FeNi2 octahedra, and edges with four OLi2Fe2Ni square pyramids. In the second O2- site, O2- is bonded to two Li1+, two Fe3+, and one Ni+3.50+ atom to form OLi2Fe2Ni square pyramids that share corners with nine OLi2Fe2Ni square pyramids, edges with four equivalent OLi3FeNi2 octahedra, and edges with four OLi2Fe2Ni square pyramids. In the third O2- site, O2- is bonded to three Li1+, one Fe3+, and two Ni+3.50+ atoms to form OLi3FeNi2 octahedra that share corners with six equivalent OLi3FeNi2 octahedra and edges with twelve OLi2Fe2Ni square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Ni+3.50+ atom to form OLi2Fe2Ni square pyramids that share corners with nine OLi2Fe2Ni square pyramids, edges with four equivalent OLi3FeNi2 octahedra, and edges with four OLi2Fe2Ni square pyramids.