Materials Data on AlSi3O8 by Materials Project

doi:10.17188/1732000

Title: Materials Data on AlSi3O8 by Materials Project

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Abstract

AlSi3O8 is low (alpha) Cristobalite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1228240

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; AlSi3O8; Al-O-Si

OSTI Identifier:: 1732000

DOI:: https://doi.org/10.17188/1732000

Citation Formats


                    The Materials Project. Materials Data on AlSi3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732000.

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                    The Materials Project. Materials Data on AlSi3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732000

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                    The Materials Project. 2020.  
"Materials Data on AlSi3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732000.  https://www.osti.gov/servlets/purl/1732000. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1732000,

  title        = {Materials Data on AlSi3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlSi3O8 is low (alpha) Cristobalite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and 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 bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.},

  doi          = {10.17188/1732000},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1732000

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