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Title: Materials Data on Ba3YI9 by Materials Project

Abstract

Ba3YI9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 3.53–3.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.62 Å. In the third 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 3.48–3.92 Å. Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 2.97–3.08 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in amore » bent 120 degrees geometry to two Ba2+ atoms. In the fifth I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing IBa4 tetrahedra. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ba2+ and one Y3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-771922
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; Ba3YI9; Ba-I-Y
OSTI Identifier:
1300942
DOI:
https://doi.org/10.17188/1300942

Citation Formats

The Materials Project. Materials Data on Ba3YI9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300942.
The Materials Project. Materials Data on Ba3YI9 by Materials Project. United States. doi:https://doi.org/10.17188/1300942
The Materials Project. 2020. "Materials Data on Ba3YI9 by Materials Project". United States. doi:https://doi.org/10.17188/1300942. https://www.osti.gov/servlets/purl/1300942. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1300942,
title = {Materials Data on Ba3YI9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3YI9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 3.53–3.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–3.62 Å. In the third 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 3.48–3.92 Å. Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 2.97–3.08 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to two Ba2+ atoms. In the fifth I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing IBa4 tetrahedra. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ba2+ and one Y3+ atom.},
doi = {10.17188/1300942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}