Materials Data on ZrH8(NF3)2 by Materials Project

doi:10.17188/1288336

Title: Materials Data on ZrH8(NF3)2 by Materials Project

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Abstract

(NH4)2ZrF6 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four ammonia molecules; four ammonia molecules; four ammonium molecules; eight hydrogen molecules; and four ZrHF6 ribbons oriented in the (1, 0, 0) direction. In each ZrHF6 ribbon, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.97–2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.00–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.38 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.06 Å) and one longer (1.28 Å) H–F bond length. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Zr4+ and onemore »« less

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-744840

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; F-H-N-Zr; ZrH8(NF3)2; crystal structure

OSTI Identifier:: 1288336

DOI:: https://doi.org/10.17188/1288336

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                    Materials Data on ZrH8(NF3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288336.

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                    Materials Data on ZrH8(NF3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288336

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                    2020.  
"Materials Data on ZrH8(NF3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288336.  https://www.osti.gov/servlets/purl/1288336. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288336,

  title        = {Materials Data on ZrH8(NF3)2 by Materials Project},

  
  abstractNote = {(NH4)2ZrF6 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four ammonia molecules; four ammonia molecules; four ammonium molecules; eight hydrogen molecules; and four ZrHF6 ribbons oriented in the (1, 0, 0) direction. In each ZrHF6 ribbon, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.97–2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.00–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.38 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.06 Å) and one longer (1.28 Å) H–F bond length. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Zr4+ and one H1+ 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 single-bond geometry to one Zr4+ and one H1+ 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 bent 150 degrees geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.},

  doi          = {10.17188/1288336},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288336

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