Materials Data on LuAl3Ni2 by Materials Project

Abstract

LuNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Lu–Ni bond lengths are 2.83 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Lu–Ni bond lengths are 3.08 Å. There are six shorter (3.16 Å) and six longer (3.27 Å) Lu–Al bond lengths. Ni is bonded in a 9-coordinate geometry to three Lu and six Al atoms. All Ni–Al bond lengths are 2.47 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and four equivalent Ni atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Lu and four equivalent Ni atoms.