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Title: Materials Data on Ba2YF7 by Materials Project

Abstract

Ba2YF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.88 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.30 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the third F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. 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,more » F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the sixth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.« less

Publication Date:
Other Number(s):
mp-777744
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; Ba2YF7; Ba-F-Y
OSTI Identifier:
1305287
DOI:
10.17188/1305287

Citation Formats

The Materials Project. Materials Data on Ba2YF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305287.
The Materials Project. Materials Data on Ba2YF7 by Materials Project. United States. doi:10.17188/1305287.
The Materials Project. 2020. "Materials Data on Ba2YF7 by Materials Project". United States. doi:10.17188/1305287. https://www.osti.gov/servlets/purl/1305287. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1305287,
title = {Materials Data on Ba2YF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2YF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.88 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.30 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the third F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. 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 to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the sixth F1- site, F1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing FBa3Y tetrahedra. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.},
doi = {10.17188/1305287},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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