Materials Data on HfNF5 by Materials Project

doi:10.17188/1719731

Title: Materials Data on HfNF5 by Materials Project

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Abstract

HfF4NF crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four monofluoroamine molecules and one HfF4 sheet oriented in the (1, 0, 0) direction. In the HfF4 sheet, Hf4+ is bonded to six F1- atoms to form corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Hf–F bond distances ranging from 1.92–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-1212491

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; HfNF5; F-Hf-N

OSTI Identifier:: 1719731

DOI:: https://doi.org/10.17188/1719731

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                    The Materials Project. Materials Data on HfNF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719731.

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                    The Materials Project. Materials Data on HfNF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719731

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                    The Materials Project. 2020.  
"Materials Data on HfNF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719731.  https://www.osti.gov/servlets/purl/1719731. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1719731,

  title        = {Materials Data on HfNF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfF4NF crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four monofluoroamine molecules and one HfF4 sheet oriented in the (1, 0, 0) direction. In the HfF4 sheet, Hf4+ is bonded to six F1- atoms to form corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Hf–F bond distances ranging from 1.92–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom.},

  doi          = {10.17188/1719731},

  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/10.17188/1719731

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