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Title: Materials Data on ZrH11C4NOF5 by Materials Project

Abstract

ZrOF5C4NH11 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four ZrOF5 clusters. In each ZrOF5 cluster, Zr4+ is bonded to one O2- and six F1- atoms to form edge-sharing ZrOF6 pentagonal bipyramids. The Zr–O bond length is 2.26 Å. There are a spread of Zr–F bond distances ranging from 2.00–2.20 Å. O2- is bonded in a 1-coordinate geometry to one Zr4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. 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 single-bond geometry to one Zr4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-709143
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; ZrH11C4NOF5; C-F-H-N-O-Zr
OSTI Identifier:
1272556
DOI:
https://doi.org/10.17188/1272556

Citation Formats

The Materials Project. Materials Data on ZrH11C4NOF5 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1272556.
The Materials Project. Materials Data on ZrH11C4NOF5 by Materials Project. United States. doi:https://doi.org/10.17188/1272556
The Materials Project. 2014. "Materials Data on ZrH11C4NOF5 by Materials Project". United States. doi:https://doi.org/10.17188/1272556. https://www.osti.gov/servlets/purl/1272556. Pub date:Fri Sep 26 00:00:00 EDT 2014
@article{osti_1272556,
title = {Materials Data on ZrH11C4NOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrOF5C4NH11 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four ZrOF5 clusters. In each ZrOF5 cluster, Zr4+ is bonded to one O2- and six F1- atoms to form edge-sharing ZrOF6 pentagonal bipyramids. The Zr–O bond length is 2.26 Å. There are a spread of Zr–F bond distances ranging from 2.00–2.20 Å. O2- is bonded in a 1-coordinate geometry to one Zr4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. 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 single-bond geometry to one Zr4+ atom.},
doi = {10.17188/1272556},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}