Materials Data on Si3O by Materials Project

Abstract

Si3O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Si sites. In the first Si site, Si is bonded in a single-bond geometry to two equivalent Si and one O atom. Both Si–Si bond lengths are 2.49 Å. The Si–O bond length is 1.61 Å. In the second Si site, Si is bonded in a single-bond geometry to two equivalent Si and one O atom. There are one shorter (2.46 Å) and one longer (2.49 Å) Si–Si bond lengths. The Si–O bond length is 1.64 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a linear geometry to two equivalent Si atoms.