Materials Data on Si6Ni3Au by Materials Project
Ni3AuSi6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a body-centered cubic geometry to eight Si+1.33- atoms. There are six shorter (2.34 Å) and two longer (2.38 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a distorted body-centered cubic geometry to one Au2+ and seven Si+1.33- atoms. The Ni–Au bond length is 2.56 Å. There are a spread of Ni–Si bond distances ranging from 2.29–2.39 Å. Au2+ is bonded in a 6-coordinate geometry to two equivalent Ni2+ and six equivalent Si+1.33- atoms. All Au–Si bond lengths are 2.71 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three equivalent Ni2+ and three equivalent Au2+ atoms. In the second Si+1.33- site, Si+1.33- is bonded to four Ni2+ atoms to form a mixture of distorted corner and edge-sharing SiNi4 tetrahedra. In the third Si+1.33- site, Si+1.33- is bonded to four Ni2+ atoms to form a mixture of distorted corner and edge-sharing SiNi4 tetrahedra.