Materials Data on Ni2Sn4Au by Materials Project

Abstract

AuNi2Sn4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to one Au and seven Sn atoms. The Ni–Au bond length is 2.68 Å. There are a spread of Ni–Sn bond distances ranging from 2.63–2.74 Å. Au is bonded in a body-centered cubic geometry to two equivalent Ni and six equivalent Sn atoms. All Au–Sn bond lengths are 2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Ni atoms to form a mixture of distorted corner and edge-sharing SnNi4 tetrahedra. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Ni and three equivalent Au atoms.