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Title: Materials Data on Ba2B2O5 by Materials Project

Abstract

Ba2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.99 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded inmore » a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768345
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; Ba2B2O5; B-Ba-O
OSTI Identifier:
1298376
DOI:
10.17188/1298376

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2B2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298376.
Persson, Kristin, & Project, Materials. Materials Data on Ba2B2O5 by Materials Project. United States. doi:10.17188/1298376.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2B2O5 by Materials Project". United States. doi:10.17188/1298376. https://www.osti.gov/servlets/purl/1298376. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298376,
title = {Materials Data on Ba2B2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.99 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom.},
doi = {10.17188/1298376},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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