Materials Data on Li(FeGe)6 by Materials Project

Abstract

Li(FeGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to twelve equivalent Fe and eight Ge atoms to form distorted corner-sharing LiFe12Ge8 hexagonal bipyramids. All Li–Fe bond lengths are 3.22 Å. There are two shorter (2.70 Å) and six longer (2.86 Å) Li–Ge bond lengths. In the second Li site, Li is bonded to twelve Fe and eight Ge atoms to form a mixture of distorted corner and face-sharing LiFe12Ge8 hexagonal bipyramids. There are six shorter (3.20 Å) and six longer (3.22 Å) Li–Fe bond lengths. There are two shorter (2.69 Å) and six longer (2.88 Å) Li–Ge bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Li, four Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.51 Å. There are four shorter (2.47 Å) and two longer (2.61 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Li, four equivalent Fe, and six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.46–2.60 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Fe, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to one Li and six Fe atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Li and six Fe atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.59 Å.