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Title: Materials Data on ZrCu2(O3F2)4 by Materials Project

Abstract

ZrCu2(O3F2)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ZrCu2(O3F2)4 clusters. Zr is bonded to six F atoms to form distorted ZrF6 pentagonal pyramids that share corners with two equivalent CuO4F trigonal bipyramids. There are a spread of Zr–F bond distances ranging from 1.99–2.20 Å. Cu is bonded to four O and one F atom to form distorted CuO4F trigonal bipyramids that share a cornercorner with one ZrF6 pentagonal pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.29 Å. The Cu–F bond length is 2.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a water-like geometry to one Cu and one F atom. The O–F bond length is 1.41 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom.more » The O–O bond length is 1.22 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. There are four 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 single-bond geometry to one O 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 one Zr and one Cu atom.« less

Publication Date:
Other Number(s):
mp-1178622
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; ZrCu2(O3F2)4; Cu-F-O-Zr
OSTI Identifier:
1681004
DOI:
https://doi.org/10.17188/1681004

Citation Formats

The Materials Project. Materials Data on ZrCu2(O3F2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681004.
The Materials Project. Materials Data on ZrCu2(O3F2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1681004
The Materials Project. 2020. "Materials Data on ZrCu2(O3F2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1681004. https://www.osti.gov/servlets/purl/1681004. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1681004,
title = {Materials Data on ZrCu2(O3F2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCu2(O3F2)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ZrCu2(O3F2)4 clusters. Zr is bonded to six F atoms to form distorted ZrF6 pentagonal pyramids that share corners with two equivalent CuO4F trigonal bipyramids. There are a spread of Zr–F bond distances ranging from 1.99–2.20 Å. Cu is bonded to four O and one F atom to form distorted CuO4F trigonal bipyramids that share a cornercorner with one ZrF6 pentagonal pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.29 Å. The Cu–F bond length is 2.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a water-like geometry to one Cu and one F atom. The O–F bond length is 1.41 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.22 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. There are four 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 single-bond geometry to one O 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 one Zr and one Cu atom.},
doi = {10.17188/1681004},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}