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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 to seven I1- atoms to form BaI7 pentagonal bipyramids that share corners with four equivalent YI6 octahedra, edges with two equivalent YI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ba–I bond distances ranging from 3.42–3.68 Å. Y3+ is bonded to six I1- atoms to form YI6 octahedra that share corners with two equivalent YI6 octahedra, corners with four equivalent BaI7 pentagonal bipyramids, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Y–I bond distances ranging from 2.98–3.08 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-754144
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; BaYI5; Ba-I-Y
OSTI Identifier:
1289263
DOI:
https://doi.org/10.17188/1289263

Citation Formats

The Materials Project. Materials Data on BaYI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289263.
The Materials Project. Materials Data on BaYI5 by Materials Project. United States. doi:https://doi.org/10.17188/1289263
The Materials Project. 2020. "Materials Data on BaYI5 by Materials Project". United States. doi:https://doi.org/10.17188/1289263. https://www.osti.gov/servlets/purl/1289263. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1289263,
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 to seven I1- atoms to form BaI7 pentagonal bipyramids that share corners with four equivalent YI6 octahedra, edges with two equivalent YI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ba–I bond distances ranging from 3.42–3.68 Å. Y3+ is bonded to six I1- atoms to form YI6 octahedra that share corners with two equivalent YI6 octahedra, corners with four equivalent BaI7 pentagonal bipyramids, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Y–I bond distances ranging from 2.98–3.08 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.},
doi = {10.17188/1289263},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}