Materials Data on Y6Si7Ni16 by Materials Project
Y6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight Ni and four equivalent Si atoms. There are four shorter (2.82 Å) and four longer (2.90 Å) Y–Ni bond lengths. All Y–Si bond lengths are 2.97 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y, six Ni, and three equivalent Si atoms. All Ni–Ni bond lengths are 2.58 Å. All Ni–Si bond lengths are 2.40 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Y, six Ni, and four Si atoms. All Ni–Ni bond lengths are 2.83 Å. There are one shorter (2.45 Å) and three longer (2.57 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Y and eight Ni atoms to form a mixture of corner and face-sharing SiY4Ni8 cuboctahedra. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.