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Title: Materials Data on Ba3(YI6)2 by Materials Project

Abstract

Ba3(YI6)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ba–I bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded to twelve I1- atoms to form distorted BaI12 cuboctahedra that share corners with two equivalent BaI12 cuboctahedra, edges with five equivalent BaI12 cuboctahedra, edges with four equivalent YI7 pentagonal bipyramids, and faces with two equivalent YI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.90–4.04 Å. Y3+ is bonded to seven I1- atoms to form distorted YI7 pentagonal bipyramids that share edges with four equivalent BaI12 cuboctahedra, an edgeedge with one YI7 pentagonal bipyramid, and faces with two equivalent BaI12 cuboctahedra. There are a spread of Y–I bond distances ranging from 3.07–3.21 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Y3+ atoms to form distorted edge-sharing IBa2Y2 tetrahedra. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third I1-more » site, I1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom.« less

Publication Date:
Other Number(s):
mp-768611
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; Ba3(YI6)2; Ba-I-Y
OSTI Identifier:
1298469
DOI:
10.17188/1298469

Citation Formats

The Materials Project. Materials Data on Ba3(YI6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298469.
The Materials Project. Materials Data on Ba3(YI6)2 by Materials Project. United States. doi:10.17188/1298469.
The Materials Project. 2020. "Materials Data on Ba3(YI6)2 by Materials Project". United States. doi:10.17188/1298469. https://www.osti.gov/servlets/purl/1298469. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298469,
title = {Materials Data on Ba3(YI6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(YI6)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ba–I bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded to twelve I1- atoms to form distorted BaI12 cuboctahedra that share corners with two equivalent BaI12 cuboctahedra, edges with five equivalent BaI12 cuboctahedra, edges with four equivalent YI7 pentagonal bipyramids, and faces with two equivalent YI7 pentagonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.90–4.04 Å. Y3+ is bonded to seven I1- atoms to form distorted YI7 pentagonal bipyramids that share edges with four equivalent BaI12 cuboctahedra, an edgeedge with one YI7 pentagonal bipyramid, and faces with two equivalent BaI12 cuboctahedra. There are a spread of Y–I bond distances ranging from 3.07–3.21 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Y3+ atoms to form distorted edge-sharing IBa2Y2 tetrahedra. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom.},
doi = {10.17188/1298469},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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