Materials Data on SiO2 by Materials Project

doi:10.17188/1277398

Title: Materials Data on SiO2 by Materials Project

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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. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 24 00:00:00 EDT 2017

Other Number(s):: mp-604717

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:: 1277398

DOI:: https://doi.org/10.17188/1277398

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                    The Materials Project. Materials Data on SiO2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1277398.

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                    The Materials Project. Materials Data on SiO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277398

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                    The Materials Project. 2017.  
"Materials Data on SiO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277398.  https://www.osti.gov/servlets/purl/1277398. Pub date:Mon Jul 24 00:00:00 EDT 2017

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@article{osti_1277398,

  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. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms.},

  doi          = {10.17188/1277398},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 24 00:00:00 EDT 2017},

  month        = {Mon Jul 24 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1277398

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