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Title: Materials Data on SiO2 by Materials Project

Abstract

SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in amore » bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.62 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. Both O–Si bond lengths are 1.63 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. Both O–Si bond lengths are 1.62 Å. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.63 Å. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.62 Å. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.63 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-557264
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SiO2; O-Si
OSTI Identifier:
1269764
DOI:
https://doi.org/10.17188/1269764

Citation Formats

The Materials Project. Materials Data on SiO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269764.
The Materials Project. Materials Data on SiO2 by Materials Project. United States. doi:https://doi.org/10.17188/1269764
The Materials Project. 2020. "Materials Data on SiO2 by Materials Project". United States. doi:https://doi.org/10.17188/1269764. https://www.osti.gov/servlets/purl/1269764. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269764,
title = {Materials Data on SiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.62 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. Both O–Si bond lengths are 1.63 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. Both O–Si bond lengths are 1.62 Å. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.63 Å. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.62 Å. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.63 Å.},
doi = {10.17188/1269764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}