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Title: Materials Data on Ba3SiO5 by Materials Project

Abstract

Ba3SiO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are two shorter (2.85 Å) and eight longer (3.09 Å) Ba–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.66 Å. There are two 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 to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-7765
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; Ba3SiO5; Ba-O-Si
OSTI Identifier:
1304293
DOI:
10.17188/1304293

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3SiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304293.
Persson, Kristin, & Project, Materials. Materials Data on Ba3SiO5 by Materials Project. United States. doi:10.17188/1304293.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3SiO5 by Materials Project". United States. doi:10.17188/1304293. https://www.osti.gov/servlets/purl/1304293. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1304293,
title = {Materials Data on Ba3SiO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3SiO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are two shorter (2.85 Å) and eight longer (3.09 Å) Ba–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.66 Å. There are two 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 to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.},
doi = {10.17188/1304293},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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