Materials Data on Ba6Si25 by Materials Project

Abstract

Ba6Si25 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to twenty Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si+0.48- atoms. All Ba–Si bond lengths are 3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to fourteen Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.30–3.86 Å. There are six inequivalent Si+0.48- sites. In the first Si+0.48- site, Si+0.48- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four Si+0.48- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.50 Å. In the second Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.43 Å) and three longer (2.45 Å) Si–Si bond lengths. In the fourth Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and three equivalent Si+0.48- atoms. In the fifth Si+0.48- site, Si+0.48- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Si+0.48- atoms. Both Si–Si bond lengths are 2.37 Å. In the sixth Si+0.48- site, Si+0.48- is bonded in a 5-coordinate geometry to three Ba2+ and three Si+0.48- atoms.