Materials Data on Si17NO34 by Materials Project

Abstract

(SiO2)34N2 is beta Tridymite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one SiO2 framework. In the SiO2 framework, there are three inequivalent Si sites. In the first Si site, Si is bonded to four equivalent O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.59 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.61 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are four 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 Si atoms. In the third O site, O is bonded in a linear geometry to two Si atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Si atoms.