Materials Data on Ba8Si6Sn by Materials Project
Ba8Si6Sn crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.83 Å. In the second Ba site, Ba is bonded to two equivalent Sn and three Si atoms to form a mixture of distorted edge and corner-sharing BaSi3Sn2 trigonal bipyramids. There are one shorter (3.66 Å) and one longer (3.69 Å) Ba–Sn bond lengths. There are one shorter (3.28 Å) and two longer (3.34 Å) Ba–Si bond lengths. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.33–3.64 Å. In the fourth Ba site, Ba is bonded in a 5-coordinate geometry to two equivalent Sn and four Si atoms. There are one shorter (3.72 Å) and one longer (3.93 Å) Ba–Sn bond lengths. There are a spread of Ba–Si bond distances ranging from 3.40–3.75 Å. Sn is bonded in a 8-coordinate geometry to eight Ba atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Ba and two Si atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Ba and two Si atoms. The Si–Si bond length is 2.43 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ba and two Si atoms.