Materials Data on AlH15(NF)6 by Materials Project

doi:10.17188/1266306

Title: Materials Data on AlH15(NF)6 by Materials Project

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Abstract

AlNH3F6(NH2)3(NH3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve ammonia molecules, eight ammonia molecules, and four AlNH3F6 clusters. In each AlNH3F6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.87 Å. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.63 Å. There are six 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 distorted water-like geometry to one Al3+ and one H1+ atom.more »« less

Authors:: The Materials Project

Publication Date:: Fri May 29 00:00:00 EDT 2020

Other Number(s):: mp-541900

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; AlH15(NF)6; Al-F-H-N

OSTI Identifier:: 1266306

DOI:: https://doi.org/10.17188/1266306

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                    The Materials Project. Materials Data on AlH15(NF)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266306.

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                    The Materials Project. Materials Data on AlH15(NF)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266306

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                    The Materials Project. 2020.  
"Materials Data on AlH15(NF)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266306.  https://www.osti.gov/servlets/purl/1266306. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1266306,

  title        = {Materials Data on AlH15(NF)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlNH3F6(NH2)3(NH3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve ammonia molecules, eight ammonia molecules, and four AlNH3F6 clusters. In each AlNH3F6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.87 Å. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.63 Å. There are six 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 distorted water-like geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.},

  doi          = {10.17188/1266306},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2020},

  month        = {Fri May 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266306

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