U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SiO2 by Materials Project
Abstract
SiO2 is Anatase-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1179529
- 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:
- 1698446
- DOI:
- https://doi.org/10.17188/1698446
Citation Formats
The Materials Project. Materials Data on SiO2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1698446.
The Materials Project. Materials Data on SiO2 by Materials Project. United States. doi:https://doi.org/10.17188/1698446
The Materials Project. 2019.
"Materials Data on SiO2 by Materials Project". United States. doi:https://doi.org/10.17188/1698446. https://www.osti.gov/servlets/purl/1698446. Pub date:Wed Oct 23 00:00:00 EDT 2019
@article{osti_1698446,
title = {Materials Data on SiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {SiO2 is Anatase-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.},
doi = {10.17188/1698446},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {10}
}
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