Materials Data on Tm2Ga3Cu by Materials Project

Abstract

Tm2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Tm–Cu bond lengths are 2.86 Å. There are a spread of Tm–Ga bond distances ranging from 2.95–3.37 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Tm–Cu bond lengths are 3.19 Å. There are six shorter (2.94 Å) and three longer (3.35 Å) Tm–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. There are three shorter (2.55 Å) and one longer (2.91 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Tm, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.05 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Tm, one Cu, and three equivalent Ga atoms.