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Title: Materials Data on BaYF5 by Materials Project

Abstract

BaYF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.13 Å. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.35 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FBa3Y tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

Publication Date:
Other Number(s):
mp-752675
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; BaYF5; Ba-F-Y
OSTI Identifier:
1288727
DOI:
https://doi.org/10.17188/1288727

Citation Formats

The Materials Project. Materials Data on BaYF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288727.
The Materials Project. Materials Data on BaYF5 by Materials Project. United States. doi:https://doi.org/10.17188/1288727
The Materials Project. 2020. "Materials Data on BaYF5 by Materials Project". United States. doi:https://doi.org/10.17188/1288727. https://www.osti.gov/servlets/purl/1288727. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1288727,
title = {Materials Data on BaYF5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaYF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.13 Å. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.35 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FBa3Y tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.},
doi = {10.17188/1288727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}