Materials Data on Th5Sn4 by Materials Project

Abstract

Th5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Th–Sn bond distances ranging from 3.16–3.29 Å. In the second Th site, Th is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Th–Sn bond distances ranging from 3.25–3.83 Å. In the third Th site, Th is bonded to six Sn atoms to form distorted corner-sharing ThSn6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Th–Sn bond distances ranging from 3.21–3.46 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Th and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Th atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Th and one Sn atom.