Materials Data on ZrH6O3F4 by Materials Project

doi:10.17188/1717255

Title: Materials Data on ZrH6O3F4 by Materials Project

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Abstract

ZrH4(OF2)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one ZrH4(OF2)2 framework. In the ZrH4(OF2)2 framework, Zr4+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.05–2.20 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third 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 1.60 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1201375

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; ZrH6O3F4; F-H-O-Zr

OSTI Identifier:: 1717255

DOI:: https://doi.org/10.17188/1717255

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                    The Materials Project. Materials Data on ZrH6O3F4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1717255.

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                    The Materials Project. Materials Data on ZrH6O3F4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717255

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                    The Materials Project. 2019.  
"Materials Data on ZrH6O3F4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717255.  https://www.osti.gov/servlets/purl/1717255. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1717255,

  title        = {Materials Data on ZrH6O3F4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrH4(OF2)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one ZrH4(OF2)2 framework. In the ZrH4(OF2)2 framework, Zr4+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.05–2.20 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third 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 1.60 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Zr4+ atoms. 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 bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one H1+ atom.},

  doi          = {10.17188/1717255},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1717255

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