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 in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Tm–Cu bond distances ranging from 2.97–3.13 Å. There are four shorter (3.16 Å) and two longer (3.17 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 6-coordinate geometry to four Cu and six Sn atoms. There are two shorter (3.21 Å) and two longer (3.25 Å) Tm–Cu bond lengths. There are two shorter (2.85 Å) and four longer (3.13 Å) Tm–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Tm, two equivalent Cu, and four Sn atoms. Both Cu–Cu bond lengths are 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.88 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four Tm, two equivalent Cu, and four Sn atoms. Both Cu–Cu bond lengths are 2.67 Å. There are a spread of Cu–Sn bond distances ranging from 2.69–2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to four Tm and six Cu atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to five Tm, two Cu, and one Sn atom. The Sn–Sn bond length is 2.73 Å.