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Title: Materials Data on BaYF5 by Materials Project

Abstract

BaYF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form a mixture of face and corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.76–2.90 Å. Y3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are seven shorter (2.32 Å) and one longer (2.33 Å) Y–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to four equivalent Ba2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778079
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:
1305449
DOI:
10.17188/1305449

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaYF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305449.
Persson, Kristin, & Project, Materials. Materials Data on BaYF5 by Materials Project. United States. doi:10.17188/1305449.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaYF5 by Materials Project". United States. doi:10.17188/1305449. https://www.osti.gov/servlets/purl/1305449. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1305449,
title = {Materials Data on BaYF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaYF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form a mixture of face and corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.76–2.90 Å. Y3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are seven shorter (2.32 Å) and one longer (2.33 Å) Y–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to four equivalent Ba2+ atoms.},
doi = {10.17188/1305449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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