Materials Data on BaSrSi4 by Materials Project

Abstract

BaSrSi4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.35–3.54 Å. Sr is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sr–Si bond distances ranging from 3.34–3.60 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to two equivalent Ba, three equivalent Sr, and three Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to three equivalent Ba, one Sr, and three Si atoms. Both Si–Si bond lengths are 2.43 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Ba, three equivalent Sr, and three Si atoms. The Si–Si bond length is 2.41 Å.