Materials Data on Ba2SiO4 by Materials Project

Abstract

Ba2SiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.30 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom.