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Title: Materials Data on BaY3F11 by Materials Project

Abstract

BaY3F11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded to four F1- atoms to form distorted BaF4 trigonal pyramids that share corners with four YF6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Ba–F bond distances ranging from 2.45–2.52 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with five YF6 octahedra and a cornercorner with one BaF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Y–F bond distances ranging from 2.15–2.23 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 1–7°. There are a spread of Y–F bond distances ranging from 2.19–2.22 Å. In the third Y3+ site, Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with three YF6 octahedra and corners with three equivalent BaF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Y–F bond distances ranging from 2.18–2.23 Å. There are elevenmore » inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two Y3+ atoms.« less

Publication Date:
Other Number(s):
mp-776825
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; BaY3F11; Ba-F-Y
OSTI Identifier:
1304483
DOI:
10.17188/1304483

Citation Formats

The Materials Project. Materials Data on BaY3F11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304483.
The Materials Project. Materials Data on BaY3F11 by Materials Project. United States. doi:10.17188/1304483.
The Materials Project. 2020. "Materials Data on BaY3F11 by Materials Project". United States. doi:10.17188/1304483. https://www.osti.gov/servlets/purl/1304483. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1304483,
title = {Materials Data on BaY3F11 by Materials Project},
author = {The Materials Project},
abstractNote = {BaY3F11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded to four F1- atoms to form distorted BaF4 trigonal pyramids that share corners with four YF6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Ba–F bond distances ranging from 2.45–2.52 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with five YF6 octahedra and a cornercorner with one BaF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Y–F bond distances ranging from 2.15–2.23 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 1–7°. There are a spread of Y–F bond distances ranging from 2.19–2.22 Å. In the third Y3+ site, Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with three YF6 octahedra and corners with three equivalent BaF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Y–F bond distances ranging from 2.18–2.23 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two Y3+ atoms.},
doi = {10.17188/1304483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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