Materials Data on Hf6Si7Ni16 by Materials Project

Abstract

Ni16Hf6Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Ni and four equivalent Si atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Hf–Ni bond lengths. All Hf–Si bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Hf, six Ni, and three equivalent Si atoms. There are three shorter (2.57 Å) and three longer (2.64 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Hf, six Ni, and four Si atoms. All Ni–Ni bond lengths are 2.69 Å. There are one shorter (2.33 Å) and three longer (2.52 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Hf and eight Ni atoms to form a mixture of face and corner-sharing SiHf4Ni8 cuboctahedra. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.