Materials Data on Tm3(CuSn)4 by Materials Project

Abstract

Tm3Cu4Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Cu and six Sn atoms to form distorted face-sharing TmCu4Sn6 octahedra. All Tm–Cu bond lengths are 3.45 Å. There are four shorter (3.02 Å) and two longer (3.15 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six Cu and seven Sn atoms. There are a spread of Tm–Cu bond distances ranging from 3.06–3.30 Å. There are a spread of Tm–Sn bond distances ranging from 3.16–3.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tm, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.65 Å. There are one shorter (2.62 Å) and three longer (2.69 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Tm, one Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.60–2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four Tm and six Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm, two Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.