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Title: Materials Data on CsZrOF5 by Materials Project

Abstract

CsZrOF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to one O and ten F atoms. The Cs–O bond length is 3.46 Å. There are a spread of Cs–F bond distances ranging from 3.04–3.68 Å. Zr is bonded in a 8-coordinate geometry to one O and seven F atoms. The Zr–O bond length is 2.28 Å. There are a spread of Zr–F bond distances ranging from 2.03–2.29 Å. O is bonded in a single-bond geometry to one Cs and one Zr atom. There are five inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Cs and one Zr atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Zr atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to one Cs and two equivalent Zr atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to three equivalent Cs and one Zr atom. In the fifth F site, F is bonded in a distorted water-like geometry to two equivalent Cs andmore » two equivalent Zr atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1189092
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; CsZrOF5; Cs-F-O-Zr
OSTI Identifier:
1718806
DOI:
https://doi.org/10.17188/1718806

Citation Formats

The Materials Project. Materials Data on CsZrOF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718806.
The Materials Project. Materials Data on CsZrOF5 by Materials Project. United States. doi:https://doi.org/10.17188/1718806
The Materials Project. 2020. "Materials Data on CsZrOF5 by Materials Project". United States. doi:https://doi.org/10.17188/1718806. https://www.osti.gov/servlets/purl/1718806. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1718806,
title = {Materials Data on CsZrOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {CsZrOF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to one O and ten F atoms. The Cs–O bond length is 3.46 Å. There are a spread of Cs–F bond distances ranging from 3.04–3.68 Å. Zr is bonded in a 8-coordinate geometry to one O and seven F atoms. The Zr–O bond length is 2.28 Å. There are a spread of Zr–F bond distances ranging from 2.03–2.29 Å. O is bonded in a single-bond geometry to one Cs and one Zr atom. There are five inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Cs and one Zr atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Zr atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to one Cs and two equivalent Zr atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to three equivalent Cs and one Zr atom. In the fifth F site, F is bonded in a distorted water-like geometry to two equivalent Cs and two equivalent Zr atoms.},
doi = {10.17188/1718806},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}