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Title: Materials Data on BaYI5 by Materials Project

Abstract

BaYI5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.24 Å. Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–I bond distances ranging from 2.98–3.11 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Y3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-754304
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:
1289334
DOI:
https://doi.org/10.17188/1289334

Citation Formats

The Materials Project. Materials Data on BaYI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289334.
The Materials Project. Materials Data on BaYI5 by Materials Project. United States. doi:https://doi.org/10.17188/1289334
The Materials Project. 2020. "Materials Data on BaYI5 by Materials Project". United States. doi:https://doi.org/10.17188/1289334. https://www.osti.gov/servlets/purl/1289334. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1289334,
title = {Materials Data on BaYI5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaYI5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.24 Å. Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–I bond distances ranging from 2.98–3.11 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Y3+ atoms.},
doi = {10.17188/1289334},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}