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

Title: Materials Data on BaYBr5 by Materials Project

Abstract

BaYBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Br1- atoms to form BaBr7 pentagonal bipyramids that share corners with four equivalent YBr6 octahedra, edges with two equivalent YBr6 octahedra, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ba–Br bond distances ranging from 3.20–3.43 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two equivalent YBr6 octahedra, corners with four equivalent BaBr7 pentagonal bipyramids, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–Br bond distances ranging from 2.75–2.86 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

Publication Date:
Other Number(s):
mp-753663
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; BaYBr5; Ba-Br-Y
OSTI Identifier:
1289091
DOI:
https://doi.org/10.17188/1289091

Citation Formats

The Materials Project. Materials Data on BaYBr5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289091.
The Materials Project. Materials Data on BaYBr5 by Materials Project. United States. doi:https://doi.org/10.17188/1289091
The Materials Project. 2020. "Materials Data on BaYBr5 by Materials Project". United States. doi:https://doi.org/10.17188/1289091. https://www.osti.gov/servlets/purl/1289091. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1289091,
title = {Materials Data on BaYBr5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaYBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Br1- atoms to form BaBr7 pentagonal bipyramids that share corners with four equivalent YBr6 octahedra, edges with two equivalent YBr6 octahedra, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ba–Br bond distances ranging from 3.20–3.43 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two equivalent YBr6 octahedra, corners with four equivalent BaBr7 pentagonal bipyramids, and edges with two equivalent BaBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–Br bond distances ranging from 2.75–2.86 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.},
doi = {10.17188/1289091},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}