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Title: Materials Data on Ba3Y2F12 by Materials Project

Abstract

Ba3Y2F12 crystallizes in the monoclinic P2_1/c 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 2.59–2.90 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 2.59–3.14 Å. In the third 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 2.66–2.98 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–F bond distances ranging from 2.14–2.25 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–F bond distances ranging from 2.14–2.29 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometrymore » to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent 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 two Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Y3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom.« less

Publication Date:
Other Number(s):
mp-778086
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; Ba3Y2F12; Ba-F-Y
OSTI Identifier:
1305452
DOI:
10.17188/1305452

Citation Formats

The Materials Project. Materials Data on Ba3Y2F12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305452.
The Materials Project. Materials Data on Ba3Y2F12 by Materials Project. United States. doi:10.17188/1305452.
The Materials Project. 2020. "Materials Data on Ba3Y2F12 by Materials Project". United States. doi:10.17188/1305452. https://www.osti.gov/servlets/purl/1305452. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1305452,
title = {Materials Data on Ba3Y2F12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Y2F12 crystallizes in the monoclinic P2_1/c 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 2.59–2.90 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 2.59–3.14 Å. In the third 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 2.66–2.98 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–F bond distances ranging from 2.14–2.25 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Y–F bond distances ranging from 2.14–2.29 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent 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 two Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Y3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom.},
doi = {10.17188/1305452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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