Materials Data on Ba5Si3 by Materials Project

Abstract

Ba5Si3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing BaSi5 trigonal bipyramids. There are a spread of Ba–Si bond distances ranging from 3.40–3.62 Å. In the second Ba site, Ba is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing BaSi5 square pyramids. There are four shorter (3.52 Å) and one longer (3.61 Å) Ba–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Ba and one Si atom. The Si–Si bond length is 2.43 Å. In the second Si site, Si is bonded in a distorted q6 geometry to nine Ba atoms.