Materials Data on SiO2 by Materials Project

Abstract

SiO2 is Hydrophilite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Si–O bond distances ranging from 1.77–1.84 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Si–O bond distances ranging from 1.78–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Si4+ atoms.