Materials Data on SiO2 by Materials Project

Abstract

SiO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic C2/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 edge and corner-sharing SiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Si–O bond distances ranging from 1.75–1.83 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is four shorter (1.79 Å) and two longer (1.82 Å) Si–O bond length. 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 T-shaped geometry to three equivalent Si4+ atoms.