Materials Data on Li4Fe5NiO12 by Materials Project

Abstract

Li4Fe5NiO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.09 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are four shorter (1.96 Å) and two longer (2.12 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with three equivalent FeO6 octahedra and edges with three equivalent NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. In the third Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.07 Å) Fe–O bond lengths. Ni is bonded to six O atoms to form NiO6 octahedra that share edges with six equivalent FeO6 octahedra. There are two shorter (2.08 Å) and four longer (2.12 Å) Ni–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Li, two equivalent Fe, and one Ni atom to form a mixture of distorted corner and edge-sharing OLi2Fe2Ni trigonal bipyramids. In the second O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of distorted corner and edge-sharing OLi2Fe3 trigonal bipyramids. In the third O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe and one Ni atom.