Materials Data on Mg6Ni16Ge7 by Materials Project

Abstract

Mg6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. There are four shorter (2.78 Å) and four longer (2.81 Å) Mg–Ni bond lengths. All Mg–Ge bond lengths are 2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Mg, six Ni, and four Ge atoms. There are three shorter (2.59 Å) and three longer (2.73 Å) Ni–Ni bond lengths. There are one shorter (2.37 Å) and three longer (2.55 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Mg, three equivalent Ni, and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.36 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Mg and eight Ni atoms to form a mixture of corner and face-sharing GeMg4Ni8 cuboctahedra. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.