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Title: Materials Data on ZrH6NOF5 by Materials Project

Abstract

ZrH2OF5NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one ZrH2OF5 framework. In the ZrH2OF5 framework, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.33 Å. There are a spread of Zr–F bond distances ranging from 2.04–2.31 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to one Zr4+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one H1+ atom.more » In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707811
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; ZrH6NOF5; F-H-N-O-Zr
OSTI Identifier:
1286478
DOI:
10.17188/1286478

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZrH6NOF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286478.
Persson, Kristin, & Project, Materials. Materials Data on ZrH6NOF5 by Materials Project. United States. doi:10.17188/1286478.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZrH6NOF5 by Materials Project". United States. doi:10.17188/1286478. https://www.osti.gov/servlets/purl/1286478. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286478,
title = {Materials Data on ZrH6NOF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZrH2OF5NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one ZrH2OF5 framework. In the ZrH2OF5 framework, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.33 Å. There are a spread of Zr–F bond distances ranging from 2.04–2.31 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to one Zr4+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms.},
doi = {10.17188/1286478},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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