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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 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.64–3.99 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 3.62–3.96 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 43–51°. There are a spread of Y–I bond distances ranging from 2.96–3.06 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 43–51°. There are a spread of Y–I bond distances ranging from 2.98–3.15 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. Inmore » the third I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Y3+ atoms. In the seventh I1- site, I1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms.« less

Publication Date:
Other Number(s):
mp-776479
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:
1304282
DOI:
10.17188/1304282

Citation Formats

The Materials Project. Materials Data on BaYI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304282.
The Materials Project. Materials Data on BaYI5 by Materials Project. United States. doi:10.17188/1304282.
The Materials Project. 2020. "Materials Data on BaYI5 by Materials Project". United States. doi:10.17188/1304282. https://www.osti.gov/servlets/purl/1304282. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304282,
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 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.64–3.99 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 3.62–3.96 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 43–51°. There are a spread of Y–I bond distances ranging from 2.96–3.06 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 43–51°. There are a spread of Y–I bond distances ranging from 2.98–3.15 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Y3+ atoms. In the seventh I1- site, I1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms.},
doi = {10.17188/1304282},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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