Materials Data on Ba5Sn3 by Materials Project

Ba5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Sn atoms to form a mixture of distorted face, edge, and corner-sharing BaSn5 trigonal bipyramids. There are a spread of Ba–Sn bond distances ranging from 3.63–3.81 Å. In the second Ba site, Ba is bonded in a square co-planar geometry to four equivalent Sn atoms. All Ba–Sn bond lengths are 3.63 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Ba atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ba and one Sn atom. The Sn–Sn bond length is 2.95 Å.