Materials Data on SiO2 by Materials Project

Abstract

SiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing SiO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.70 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. There is one shorter (1.67 Å) and one longer (1.68 Å) O–Si bond length. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.64 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. There is one shorter (1.63 Å) and one longer (1.64 Å) O–Si bond length. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.65 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.64 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.65 Å. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.66 Å. In the fifteenth O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms.