Materials Data on Si2O3 by Materials Project

Abstract

Si2O3 is beta Sn structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydridospherosiloxane molecules. there are five inequivalent Si sites. In the first Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. All Si–O bond lengths are 1.65 Å. In the second Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.