Materials Data on LuAl4Ni by Materials Project

Abstract

LuNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Lu–Ni bond lengths are 3.04 Å. There are a spread of Lu–Al bond distances ranging from 2.96–3.41 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Lu and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to four equivalent Lu and six Al atoms. There are four shorter (2.84 Å) and two longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Lu, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Lu, three equivalent Ni, and one Al atom.