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Title: Materials Data on BaY2F8 by Materials Project

Abstract

BaY2F8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are four shorter (2.54 Å) and four longer (3.06 Å) Ba–F bond lengths. Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Y–F bond distances ranging from 2.11–2.28 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768222
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; BaY2F8; Ba-F-Y
OSTI Identifier:
1298296
DOI:
10.17188/1298296

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaY2F8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298296.
Persson, Kristin, & Project, Materials. Materials Data on BaY2F8 by Materials Project. United States. doi:10.17188/1298296.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaY2F8 by Materials Project". United States. doi:10.17188/1298296. https://www.osti.gov/servlets/purl/1298296. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1298296,
title = {Materials Data on BaY2F8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaY2F8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are four shorter (2.54 Å) and four longer (3.06 Å) Ba–F bond lengths. Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Y–F bond distances ranging from 2.11–2.28 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.},
doi = {10.17188/1298296},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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