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

Title: Materials Data on Ba2YBr7 by Materials Project

Abstract

Ba2YBr7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.56 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.88–3.01 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-752677
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; Ba2YBr7; Ba-Br-Y
OSTI Identifier:
1288729
DOI:
https://doi.org/10.17188/1288729

Citation Formats

The Materials Project. Materials Data on Ba2YBr7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288729.
The Materials Project. Materials Data on Ba2YBr7 by Materials Project. United States. doi:https://doi.org/10.17188/1288729
The Materials Project. 2020. "Materials Data on Ba2YBr7 by Materials Project". United States. doi:https://doi.org/10.17188/1288729. https://www.osti.gov/servlets/purl/1288729. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288729,
title = {Materials Data on Ba2YBr7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2YBr7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.56 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.88–3.01 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.},
doi = {10.17188/1288729},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}