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Title: Materials Data on Ba3Y2Cl12 by Materials Project

Abstract

Ba3Y2Cl12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 3.00–3.40 Å. In the second 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 3.03–3.38 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 3.00–3.31 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.58–2.78 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.60–2.74 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded inmore » a linear geometry to one Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing ClBa3Y trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768957
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; Ba3Y2Cl12; Ba-Cl-Y
OSTI Identifier:
1298568
DOI:
10.17188/1298568

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3Y2Cl12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298568.
Persson, Kristin, & Project, Materials. Materials Data on Ba3Y2Cl12 by Materials Project. United States. doi:10.17188/1298568.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3Y2Cl12 by Materials Project". United States. doi:10.17188/1298568. https://www.osti.gov/servlets/purl/1298568. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298568,
title = {Materials Data on Ba3Y2Cl12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3Y2Cl12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 3.00–3.40 Å. In the second 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 3.03–3.38 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 3.00–3.31 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.58–2.78 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.60–2.74 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the twelfth Cl1- site, Cl1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing ClBa3Y trigonal pyramids.},
doi = {10.17188/1298568},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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