Materials Data on Sc6Ni16Ge7 by Materials Project

Abstract

Sc6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. All Sc–Ni bond lengths are 2.82 Å. All Sc–Ge bond lengths are 2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Sc, six Ni, and four Ge atoms. There are three shorter (2.59 Å) and three longer (2.78 Å) Ni–Ni bond lengths. There are one shorter (2.41 Å) and three longer (2.56 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three equivalent Ge atoms. All Ni–Ni bond lengths are 2.66 Å. All Ni–Ge bond lengths are 2.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Sc and eight Ni atoms to form a mixture of corner and face-sharing GeSc4Ni8 cuboctahedra.