Materials Data on Ba4Ni3Ge20 by Materials Project

Abstract

Ba4Ni3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted body-centered cubic geometry to twenty Ge atoms. There are eight shorter (3.41 Å) and twelve longer (3.72 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Ba–Ge bond lengths are 3.56 Å. Ni is bonded in a tetrahedral geometry to four equivalent Ge atoms. All Ni–Ge bond lengths are 2.34 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.50 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Ni, and two equivalent Ge atoms.