Materials Data on BaSi6 by Materials Project

Abstract

BaSi6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to eighteen Si atoms. There are a spread of Ba–Si bond distances ranging from 3.22–3.66 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to three equivalent Ba and four Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Ba and four Si atoms. Both Si–Si bond lengths are 2.41 Å.