Materials Data on Mg6Ni16As7 by Materials Project

Abstract

Mg6Ni16As7 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 As atoms. There are four shorter (2.75 Å) and four longer (2.86 Å) Mg–Ni bond lengths. All Mg–As bond lengths are 2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Mg, six Ni, and four As atoms. There are three shorter (2.60 Å) and three longer (2.73 Å) Ni–Ni bond lengths. There are one shorter (2.36 Å) and three longer (2.55 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 6-coordinate geometry to three equivalent Mg, three equivalent Ni, and three equivalent As atoms. All Ni–As bond lengths are 2.36 Å. There are two inequivalent As sites. In the first As site, As is bonded to four equivalent Mg and eight Ni atoms to form a mixture of distorted face and corner-sharing AsMg4Ni8 cuboctahedra. In the second As site, As is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.