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Title: Materials Data on Ba3YF9 by Materials Project

Abstract

Ba3YF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.65–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.50–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–2.87 Å. Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FBa3Y tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Y3+ atom. In the fourth F1-more » site, F1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one Y3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777258
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; Ba3YF9; Ba-F-Y
OSTI Identifier:
1305012
DOI:
10.17188/1305012

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3YF9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305012.
Persson, Kristin, & Project, Materials. Materials Data on Ba3YF9 by Materials Project. United States. doi:10.17188/1305012.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3YF9 by Materials Project". United States. doi:10.17188/1305012. https://www.osti.gov/servlets/purl/1305012. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305012,
title = {Materials Data on Ba3YF9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3YF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.65–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.50–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–2.87 Å. Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FBa3Y tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one Y3+ atom.},
doi = {10.17188/1305012},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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