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Title: Materials Data on BaYI5 by Materials Project

Abstract

BaYI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.56–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.58–4.05 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Y–I bond distances ranging from 2.94–3.17 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Y–I bond distances ranging from 2.97–3.18 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and onemore » Y3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-772077
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:
1301044
DOI:
https://doi.org/10.17188/1301044

Citation Formats

The Materials Project. Materials Data on BaYI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301044.
The Materials Project. Materials Data on BaYI5 by Materials Project. United States. doi:https://doi.org/10.17188/1301044
The Materials Project. 2020. "Materials Data on BaYI5 by Materials Project". United States. doi:https://doi.org/10.17188/1301044. https://www.osti.gov/servlets/purl/1301044. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1301044,
title = {Materials Data on BaYI5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaYI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.56–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.58–4.05 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Y–I bond distances ranging from 2.94–3.17 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form corner-sharing YI6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Y–I bond distances ranging from 2.97–3.18 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.},
doi = {10.17188/1301044},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}