Materials Data on Li(NiGe)6 by Materials Project

Abstract

Li(NiGe)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 eight Ge atoms to form distorted edge-sharing LiGe8 hexagonal bipyramids. There are two shorter (2.65 Å) and six longer (2.88 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a hexagonal bipyramidal geometry to eight Ge atoms. There are two shorter (2.66 Å) and six longer (2.85 Å) Li–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ni and six Ge atoms. Both Ni–Ni bond lengths are 2.53 Å. There are a spread of Ni–Ge bond distances ranging from 2.43–2.63 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent Ni and six Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.42–2.60 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ni, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Li and six Ni atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to one Li and six Ni atoms.