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Title: Materials Data on BaYI5 by Materials Project

Abstract

BaYI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.62–4.01 Å. Y3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Y–I bond distances ranging from 3.14–3.43 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second I1- site, I1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing IBa3Y tetrahedra. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

Publication Date:
Other Number(s):
mp-756245
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; BaYI5; Ba-I-Y
OSTI Identifier:
1290455
DOI:
10.17188/1290455

Citation Formats

The Materials Project. Materials Data on BaYI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290455.
The Materials Project. Materials Data on BaYI5 by Materials Project. United States. doi:10.17188/1290455.
The Materials Project. 2020. "Materials Data on BaYI5 by Materials Project". United States. doi:10.17188/1290455. https://www.osti.gov/servlets/purl/1290455. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290455,
title = {Materials Data on BaYI5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaYI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.62–4.01 Å. Y3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Y–I bond distances ranging from 3.14–3.43 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second I1- site, I1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing IBa3Y tetrahedra. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.},
doi = {10.17188/1290455},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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