Materials Data on SiO2 by Materials Project

Abstract

SiO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SiO2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.43 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.20–1.82 Å. In the third Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.41–2.36 Å. In the fourth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.45–2.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom.