Materials Data on LaAl3Ni2 by Materials Project

Abstract

LaNi2Al3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to two equivalent La, eight equivalent Ni, and eleven Al atoms. Both La–La bond lengths are 3.51 Å. There are four shorter (3.52 Å) and four longer (3.63 Å) La–Ni bond lengths. There are a spread of La–Al bond distances ranging from 3.18–3.55 Å. Ni is bonded in a 6-coordinate geometry to four equivalent La and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to three equivalent La, four equivalent Ni, and four Al atoms. There are two shorter (2.64 Å) and two longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to four equivalent La, four equivalent Ni, and one Al atom.