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Title: 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 onemore » 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.« less

Publication Date:
Other Number(s):
mp-557873
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SiO2; O-Si
OSTI Identifier:
1270058
DOI:
10.17188/1270058

Citation Formats

The Materials Project. Materials Data on SiO2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1270058.
The Materials Project. Materials Data on SiO2 by Materials Project. United States. doi:10.17188/1270058.
The Materials Project. 2019. "Materials Data on SiO2 by Materials Project". United States. doi:10.17188/1270058. https://www.osti.gov/servlets/purl/1270058. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1270058,
title = {Materials Data on SiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1270058},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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