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Title: Materials Data on Ba3Al2(SiO4)3 by Materials Project

Abstract

Ba3Al2(SiO4)3 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.56 Å) and four longer (2.80 Å) Ba–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 2.03 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Si–O bond lengths are 1.68 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-14049
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba3Al2(SiO4)3; Al-Ba-O-Si
OSTI Identifier:
1189907
DOI:
10.17188/1189907

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3Al2(SiO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189907.
Persson, Kristin, & Project, Materials. Materials Data on Ba3Al2(SiO4)3 by Materials Project. United States. doi:10.17188/1189907.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3Al2(SiO4)3 by Materials Project". United States. doi:10.17188/1189907. https://www.osti.gov/servlets/purl/1189907. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1189907,
title = {Materials Data on Ba3Al2(SiO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3Al2(SiO4)3 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.56 Å) and four longer (2.80 Å) Ba–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 2.03 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Si–O bond lengths are 1.68 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1189907},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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