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Title: Materials Data on Ba6YCl15 by Materials Project

Abstract

Ba6YCl15 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 in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.05–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.75 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.44 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.51 Å. Y3+ is bonded in a pentagonal bipyramidal geometry to seven Cl1- atoms.more » There are a spread of Y–Cl bond distances ranging from 2.59–2.79 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to three Ba2+ and one Y3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-777883
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; Ba6YCl15; Ba-Cl-Y
OSTI Identifier:
1305322
DOI:
10.17188/1305322

Citation Formats

The Materials Project. Materials Data on Ba6YCl15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305322.
The Materials Project. Materials Data on Ba6YCl15 by Materials Project. United States. doi:10.17188/1305322.
The Materials Project. 2020. "Materials Data on Ba6YCl15 by Materials Project". United States. doi:10.17188/1305322. https://www.osti.gov/servlets/purl/1305322. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1305322,
title = {Materials Data on Ba6YCl15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6YCl15 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 in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.05–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.75 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.44 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.06–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.51 Å. Y3+ is bonded in a pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.59–2.79 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to two Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to three Ba2+ and one Y3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms.},
doi = {10.17188/1305322},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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