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Title: Materials Data on Ba3Y2(B2O5)3 by Materials Project

Abstract

Ba3Y2(B2O5)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.06 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.29 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.28 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom.

Publication Date:
Other Number(s):
mp-1019527
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; Ba3Y2(B2O5)3; B-Ba-O-Y
OSTI Identifier:
1350861
DOI:
10.17188/1350861

Citation Formats

The Materials Project. Materials Data on Ba3Y2(B2O5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350861.
The Materials Project. Materials Data on Ba3Y2(B2O5)3 by Materials Project. United States. doi:10.17188/1350861.
The Materials Project. 2020. "Materials Data on Ba3Y2(B2O5)3 by Materials Project". United States. doi:10.17188/1350861. https://www.osti.gov/servlets/purl/1350861. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1350861,
title = {Materials Data on Ba3Y2(B2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Y2(B2O5)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.06 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.29 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.28 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom.},
doi = {10.17188/1350861},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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