Materials Data on LiFe6Ge5 by Materials Project

Abstract

LiFe6Ge5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to six equivalent Fe and eight Ge atoms. All Li–Fe bond lengths are 3.09 Å. There are a spread of Li–Ge bond distances ranging from 2.53–2.91 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Li, four equivalent Fe, and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing FeLi2Fe4Ge6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.46–2.62 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.49–2.54 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six Fe atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li and nine equivalent Fe atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six Fe atoms.