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Title: Materials Data on BaY3Cl11 by Materials Project

Abstract

BaY3Cl11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded to four Cl1- atoms to form distorted BaCl4 trigonal pyramids that share corners with four YCl6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of Ba–Cl bond distances ranging from 2.93–2.99 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with five YCl6 octahedra and a cornercorner with one BaCl4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–30°. There are a spread of Y–Cl bond distances ranging from 2.62–2.68 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Y–Cl bond distances ranging from 2.64–2.68 Å. In the third Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with three YCl6 octahedra and corners with three equivalent BaCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Y–Cl bond distances ranging from 2.63–2.68 Å. There are elevenmore » inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768974
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; BaY3Cl11; Ba-Cl-Y
OSTI Identifier:
1298583
DOI:
10.17188/1298583

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaY3Cl11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298583.
Persson, Kristin, & Project, Materials. Materials Data on BaY3Cl11 by Materials Project. United States. doi:10.17188/1298583.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaY3Cl11 by Materials Project". United States. doi:10.17188/1298583. https://www.osti.gov/servlets/purl/1298583. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298583,
title = {Materials Data on BaY3Cl11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaY3Cl11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded to four Cl1- atoms to form distorted BaCl4 trigonal pyramids that share corners with four YCl6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of Ba–Cl bond distances ranging from 2.93–2.99 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with five YCl6 octahedra and a cornercorner with one BaCl4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–30°. There are a spread of Y–Cl bond distances ranging from 2.62–2.68 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Y–Cl bond distances ranging from 2.64–2.68 Å. In the third Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with three YCl6 octahedra and corners with three equivalent BaCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Y–Cl bond distances ranging from 2.63–2.68 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a linear geometry to two Y3+ atoms.},
doi = {10.17188/1298583},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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