Materials Data on AlH12(NF2)3 by Materials Project

doi:10.17188/1722004

Title: Materials Data on AlH12(NF2)3 by Materials Project

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Abstract

(NH4)3AlF6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of twelve ammonium molecules and four AlF6 clusters. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1202807

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; AlH12(NF2)3; Al-F-H-N

OSTI Identifier:: 1722004

DOI:: https://doi.org/10.17188/1722004

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                    The Materials Project. Materials Data on AlH12(NF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722004.

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                    The Materials Project. Materials Data on AlH12(NF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722004

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                    The Materials Project. 2020.  
"Materials Data on AlH12(NF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722004.  https://www.osti.gov/servlets/purl/1722004. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1722004,

  title        = {Materials Data on AlH12(NF2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NH4)3AlF6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of twelve ammonium molecules and four AlF6 clusters. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.},

  doi          = {10.17188/1722004},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1722004

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