Materials Data on TbSn3 by Materials Project

Abstract

Sn3Tb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Sn atoms to form TbSn12 cuboctahedra that share corners with four equivalent TbSn12 cuboctahedra, corners with two equivalent SnTb4Sn square pyramids, and faces with four equivalent TbSn12 cuboctahedra. There are a spread of Tb–Sn bond distances ranging from 3.15–3.46 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.16–3.37 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the second Sn site, Sn is bonded to four equivalent Tb and one Sn atom to form distorted SnTb4Sn square pyramids that share corners with two equivalent TbSn12 cuboctahedra, corners with four equivalent SnTb4Sn square pyramids, and edges with four equivalent SnTb4Sn 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 Tb and seven Sn atoms. There are four shorter (3.15 Å) and two longer (3.34 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Tb and four Sn atoms. Both Sn–Sn bond lengths are 3.32 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Tb and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms.