skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba6YI15 by Materials Project

Abstract

Ba6YI15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a faceface with one YI7 pentagonal bipyramid. There are a spread of Ba–I bond distances ranging from 3.43–3.63 Å. In the second 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 3.46–4.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.41–3.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.78 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.55 Å. In the sixth 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 3.48–3.85 Å. Y3+ is bondedmore » to seven I1- atoms to form YI7 pentagonal bipyramids that share a faceface with one BaI7 pentagonal bipyramid. There are a spread of Y–I bond distances ranging from 2.99–3.24 Å. There are fifteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a T-shaped geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the eleventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the twelfth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to three Ba2+ and one Y3+ atom. In the fourteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-776782
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; Ba6YI15; Ba-I-Y
OSTI Identifier:
1304446
DOI:
10.17188/1304446

Citation Formats

The Materials Project. Materials Data on Ba6YI15 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1304446.
The Materials Project. Materials Data on Ba6YI15 by Materials Project. United States. doi:10.17188/1304446.
The Materials Project. 2014. "Materials Data on Ba6YI15 by Materials Project". United States. doi:10.17188/1304446. https://www.osti.gov/servlets/purl/1304446. Pub date:Wed Mar 12 00:00:00 EDT 2014
@article{osti_1304446,
title = {Materials Data on Ba6YI15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6YI15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a faceface with one YI7 pentagonal bipyramid. There are a spread of Ba–I bond distances ranging from 3.43–3.63 Å. In the second 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 3.46–4.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.41–3.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.78 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.55 Å. In the sixth 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 3.48–3.85 Å. Y3+ is bonded to seven I1- atoms to form YI7 pentagonal bipyramids that share a faceface with one BaI7 pentagonal bipyramid. There are a spread of Y–I bond distances ranging from 2.99–3.24 Å. There are fifteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a T-shaped geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the eleventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the twelfth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to three Ba2+ and one Y3+ atom. In the fourteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms.},
doi = {10.17188/1304446},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}

Dataset:

Save / Share: