Materials Data on Tm3(CuSn)4 by Materials Project

Abstract

Tm3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six Sn atoms to form distorted edge-sharing TmSn6 octahedra. There are four shorter (3.02 Å) and two longer (3.14 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are two shorter (3.14 Å) and four longer (3.17 Å) Tm–Cu bond lengths. There are two shorter (3.15 Å) and four longer (3.24 Å) Tm–Sn bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Tm, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Tm and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.84 Å.