Materials Data on SiO2 by Materials Project

Abstract

SiO2 is Anatase-like structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Si4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.58–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.