Materials Data on SiO4 by Materials Project

Abstract

SiO4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one SiO4 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.55–2.16 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.39–1.99 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Si–O bond distances ranging from 1.50–2.15 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Si and two O atoms. There is one shorter (1.21 Å) and one longer (1.66 Å) O–O bond length. In the third O site, O is bonded in a water-like geometry to two Si atoms. In the fourth O site, O is bonded in a single-bond geometry to one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.45 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.80 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Si and one O atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Si and one O atom. In the eleventh O site, O is bonded in a water-like geometry to two Si atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Si and one O atom.