Materials Data on TmSn3 by Materials Project

Abstract

TmSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Sn atoms to form TmSn12 cuboctahedra that share corners with four equivalent TmSn12 cuboctahedra, corners with two equivalent SnTm4Sn square pyramids, and faces with four equivalent TmSn12 cuboctahedra. There are a spread of Tm–Sn bond distances ranging from 3.13–3.44 Å. In the second Tm site, Tm is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.14–3.35 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the second Sn site, Sn is bonded to four equivalent Tm and one Sn atom to form distorted SnTm4Sn square pyramids that share corners with two equivalent TmSn12 cuboctahedra, corners with four equivalent SnTm4Sn square pyramids, and edges with four equivalent SnTm4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Tm and seven Sn atoms. There are four shorter (3.12 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Tm and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Tm and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Tm and four equivalent Sn atoms.