Materials Data on YAl3Ni by Materials Project

Abstract

YNiAl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ni, and eleven Al atoms. Both Y–Y bond lengths are 3.65 Å. Both Y–Ni bond lengths are 3.10 Å. There are a spread of Y–Al bond distances ranging from 3.03–3.64 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.36–2.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three equivalent Ni, and two equivalent Al atoms. There are one shorter (2.63 Å) and one longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to four equivalent Y, two equivalent Ni, and four equivalent Al atoms. There are two shorter (2.90 Å) and two longer (2.93 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to four equivalent Y, two equivalent Ni, and six Al atoms.