Materials Data on Tm(AlCu)6 by Materials Project

Abstract

Tm(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.29 Å) Tm–Cu bond lengths. There are a spread of Tm–Al bond distances ranging from 2.95–3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Tm, four Cu, and six Al atoms. There are two shorter (2.51 Å) and two longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.51–2.63 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Tm, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.61–2.73 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tm, six Cu, and three Al atoms. There are one shorter (2.62 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tm, six Cu, and three Al atoms. There are one shorter (2.64 Å) and two longer (2.89 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, six Cu, and four Al atoms.