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Title: Materials Data on BaYCl5 by Materials Project

Abstract

BaYCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Cl1- atoms to form BaCl7 pentagonal bipyramids that share corners with four equivalent YCl6 octahedra, edges with two equivalent YCl6 octahedra, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ba–Cl bond distances ranging from 3.06–3.28 Å. Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with two equivalent YCl6 octahedra, corners with four equivalent BaCl7 pentagonal bipyramids, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–Cl bond distances ranging from 2.61–2.71 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-755083
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaYCl5; Ba-Cl-Y
OSTI Identifier:
1289760
DOI:
https://doi.org/10.17188/1289760

Citation Formats

The Materials Project. Materials Data on BaYCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289760.
The Materials Project. Materials Data on BaYCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1289760
The Materials Project. 2020. "Materials Data on BaYCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1289760. https://www.osti.gov/servlets/purl/1289760. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1289760,
title = {Materials Data on BaYCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaYCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Cl1- atoms to form BaCl7 pentagonal bipyramids that share corners with four equivalent YCl6 octahedra, edges with two equivalent YCl6 octahedra, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ba–Cl bond distances ranging from 3.06–3.28 Å. Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with two equivalent YCl6 octahedra, corners with four equivalent BaCl7 pentagonal bipyramids, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–Cl bond distances ranging from 2.61–2.71 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.},
doi = {10.17188/1289760},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}