Materials Data on Si2H2O3 by Materials Project

Abstract

Si2H2O3 is alpha-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three octasilsesquioxane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to one H1- and three equivalent O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.64 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.