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Title: Materials Data on Ba2SiO4 by Materials Project

Abstract

Ba2SiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.30 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.67 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 five Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom.

Publication Date:
Other Number(s):
mp-17612
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; Ba2SiO4; Ba-O-Si
OSTI Identifier:
1192591
DOI:
https://doi.org/10.17188/1192591

Citation Formats

The Materials Project. Materials Data on Ba2SiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192591.
The Materials Project. Materials Data on Ba2SiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1192591
The Materials Project. 2020. "Materials Data on Ba2SiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1192591. https://www.osti.gov/servlets/purl/1192591. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1192591,
title = {Materials Data on Ba2SiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2SiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.30 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.67 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 five Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom.},
doi = {10.17188/1192591},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Works referencing / citing this record:

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