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Title: Materials Data on ZrO3F5 by Materials Project

Abstract

(ZrF5)2(O2)3 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of eight trioxidane molecules and two ZrF5 sheets oriented in the (0, 0, 1) direction. In each ZrF5 sheet, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 1.99–2.22 Å. There are five inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the second F site, F is bonded in a single-bond geometry to one Zr atom. In the third F site, F is bonded in a single-bond geometry to one Zr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms.

Publication Date:
Other Number(s):
mp-1199395
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; ZrO3F5; F-O-Zr
OSTI Identifier:
1672748
DOI:
https://doi.org/10.17188/1672748

Citation Formats

The Materials Project. Materials Data on ZrO3F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672748.
The Materials Project. Materials Data on ZrO3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1672748
The Materials Project. 2020. "Materials Data on ZrO3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1672748. https://www.osti.gov/servlets/purl/1672748. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672748,
title = {Materials Data on ZrO3F5 by Materials Project},
author = {The Materials Project},
abstractNote = {(ZrF5)2(O2)3 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of eight trioxidane molecules and two ZrF5 sheets oriented in the (0, 0, 1) direction. In each ZrF5 sheet, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 1.99–2.22 Å. There are five inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the second F site, F is bonded in a single-bond geometry to one Zr atom. In the third F site, F is bonded in a single-bond geometry to one Zr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms.},
doi = {10.17188/1672748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}