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Title: Materials Data on ZrOF4 by Materials Project

Abstract

ZrOF4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.37 Å. There are a spread of Zr–F bond distances ranging from 1.95–2.22 Å. O is bonded in a linear geometry to two equivalent Zr atoms. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a linear geometry to two equivalent Zr atoms.

Authors:
Publication Date:
Other Number(s):
mp-1190734
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; ZrOF4; F-O-Zr
OSTI Identifier:
1740787
DOI:
https://doi.org/10.17188/1740787

Citation Formats

The Materials Project. Materials Data on ZrOF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740787.
The Materials Project. Materials Data on ZrOF4 by Materials Project. United States. doi:https://doi.org/10.17188/1740787
The Materials Project. 2020. "Materials Data on ZrOF4 by Materials Project". United States. doi:https://doi.org/10.17188/1740787. https://www.osti.gov/servlets/purl/1740787. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1740787,
title = {Materials Data on ZrOF4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrOF4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.37 Å. There are a spread of Zr–F bond distances ranging from 1.95–2.22 Å. O is bonded in a linear geometry to two equivalent Zr atoms. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a linear geometry to two equivalent Zr atoms.},
doi = {10.17188/1740787},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}