Materials Data on BaSi9Rh2 by Materials Project

Abstract

BaRh2Si9 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to eighteen Si atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.73 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.73 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.70 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three equivalent Ba, one Rh, and two Si atoms. There are one shorter (2.41 Å) and one longer (2.76 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to three equivalent Ba, one Rh, and two Si atoms. There are one shorter (2.41 Å) and one longer (2.78 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 2-coordinate geometry to three Rh and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.87 Å. In the fourth Si site, Si is bonded in a 2-coordinate geometry to one Ba, three Rh, and two Si atoms. The Si–Si bond length is 2.37 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four equivalent Ba and four Si atoms.