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Title: Materials Data on Ba3In(BO3)3 by Materials Project

Abstract

Ba3InB3O9 crystallizes in the trigonal R-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 2.73–2.97 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.19 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.24 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one In3+, and one B3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-866313
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba3In(BO3)3; B-Ba-In-O
OSTI Identifier:
1311554
DOI:
https://doi.org/10.17188/1311554

Citation Formats

The Materials Project. Materials Data on Ba3In(BO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311554.
The Materials Project. Materials Data on Ba3In(BO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1311554
The Materials Project. 2020. "Materials Data on Ba3In(BO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1311554. https://www.osti.gov/servlets/purl/1311554. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1311554,
title = {Materials Data on Ba3In(BO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3InB3O9 crystallizes in the trigonal R-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 2.73–2.97 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.19 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.24 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one In3+, and one B3+ atom.},
doi = {10.17188/1311554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}