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Title: Materials Data on AlSi3O8 by Materials Project

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 » 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.« less

Authors:
Publication Date:
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.
The Materials Project. Materials Data on AlSi3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1732000
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
@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 = {2020},
month = {5}
}