Materials Data on Ba3Sn5 by Materials Project

Abstract

Ba3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.61–3.86 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.54–3.93 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ba and three Sn atoms. There are two shorter (3.04 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ba and three Sn atoms. The Sn–Sn bond length is 3.05 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to five Ba and four Sn atoms.