Materials Data on ZrCu2(O3F2)4 by Materials Project

doi:10.17188/1681004

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

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1178622

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; 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.

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                    The Materials Project. Materials Data on ZrCu2(O3F2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681004

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1681004

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