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Title: Materials Data on BaYF5 by Materials Project

Abstract

BaYF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.55–2.88 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.21–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.21–2.41 Å. There are fifteen inequivalent F1- sites. In themore » first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the ninth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the tenth F1- site, F1- is bonded to two Ba2+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifteenth F1- site, F1- is bonded to two equivalent Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768355
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:
1298381
DOI:
10.17188/1298381

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaYF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298381.
Persson, Kristin, & Project, Materials. Materials Data on BaYF5 by Materials Project. United States. doi:10.17188/1298381.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaYF5 by Materials Project". United States. doi:10.17188/1298381. https://www.osti.gov/servlets/purl/1298381. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298381,
title = {Materials Data on BaYF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaYF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.55–2.88 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.21–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.21–2.41 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the ninth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the tenth F1- site, F1- is bonded to two Ba2+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifteenth F1- site, F1- is bonded to two equivalent Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra.},
doi = {10.17188/1298381},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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