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Title: Materials Data on YbZr3F15 by Materials Project

Abstract

YbZr3F15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.29–2.31 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.09 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.31 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one Yb3+ and one Zr4+ atom.more » In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1215771
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; YbZr3F15; F-Yb-Zr
OSTI Identifier:
1683250
DOI:
https://doi.org/10.17188/1683250

Citation Formats

The Materials Project. Materials Data on YbZr3F15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683250.
The Materials Project. Materials Data on YbZr3F15 by Materials Project. United States. doi:https://doi.org/10.17188/1683250
The Materials Project. 2020. "Materials Data on YbZr3F15 by Materials Project". United States. doi:https://doi.org/10.17188/1683250. https://www.osti.gov/servlets/purl/1683250. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1683250,
title = {Materials Data on YbZr3F15 by Materials Project},
author = {The Materials Project},
abstractNote = {YbZr3F15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.29–2.31 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.09 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.31 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one Yb3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms.},
doi = {10.17188/1683250},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}