Materials Data on LiFe6Ge5 by Materials Project

Abstract

LiFe6Ge5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to six Fe and eight Ge atoms. There are a spread of Li–Fe bond distances ranging from 3.06–3.10 Å. There are a spread of Li–Ge bond distances ranging from 2.53–2.92 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Li, four Fe, and six Ge atoms to form a mixture of distorted edge, face, and corner-sharing FeLi2Fe4Ge6 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ge bond distances ranging from 2.46–2.61 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 2.49–2.53 Å. In the third 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 2.48–2.53 Å. In the fourth Fe site, Fe is bonded to two equivalent Li, four equivalent Fe, and six Ge atoms to form a mixture of distorted edge, face, and corner-sharing FeLi2Fe4Ge6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.46–2.61 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 1-coordinate geometry to one Li and nine Fe atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Fe, and one Ge atom. The Ge–Ge bond length is 2.54 Å.