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Title: Materials Data on BaSiO3 by Materials Project

Abstract

BaSiO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-7339
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; BaSiO3; Ba-O-Si
OSTI Identifier:
1282194
DOI:
10.17188/1282194

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaSiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282194.
Persson, Kristin, & Project, Materials. Materials Data on BaSiO3 by Materials Project. United States. doi:10.17188/1282194.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaSiO3 by Materials Project". United States. doi:10.17188/1282194. https://www.osti.gov/servlets/purl/1282194. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1282194,
title = {Materials Data on BaSiO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaSiO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1282194},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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Works referencing / citing this record:

Matching different symmetries with an atomically sharp interface: Epitaxial Ba 2 SiO 4 on Si(001)
journal, January 2020