Materials Data on ZrH12C2(NF)6 by Materials Project

doi:10.17188/1286387

Title: Materials Data on ZrH12C2(NF)6 by Materials Project

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Abstract

ZrF6(CN3H6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four guanidinium molecules and one ZrF6 cluster. In the ZrF6 cluster, Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.03–2.22 Å. There are six 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 bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ 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 single-bond geometry to one Zr4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-707343

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; ZrH12C2(NF)6; C-F-H-N-Zr

OSTI Identifier:: 1286387

DOI:: https://doi.org/10.17188/1286387

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                    The Materials Project. Materials Data on ZrH12C2(NF)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286387.

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                    The Materials Project. Materials Data on ZrH12C2(NF)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286387

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                    The Materials Project. 2020.  
"Materials Data on ZrH12C2(NF)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286387.  https://www.osti.gov/servlets/purl/1286387. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1286387,

  title        = {Materials Data on ZrH12C2(NF)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrF6(CN3H6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four guanidinium molecules and one ZrF6 cluster. In the ZrF6 cluster, Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.03–2.22 Å. There are six 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 bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ 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 single-bond geometry to one Zr4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.},

  doi          = {10.17188/1286387},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286387

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