Materials Data on AlH18Ru(NF)6 by Materials Project

doi:10.17188/1199931

Title: Materials Data on AlH18Ru(NF)6 by Materials Project

Dataset

Abstract

Ru(NH3)6AlF6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four AlF6 clusters and four Ru(NH3)6 clusters. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.84 Å. F1- is bonded in a single-bond geometry to one Al3+ atom. In each Ru(NH3)6 cluster, Ru3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Ru–N bond lengths are 2.12 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

Authors:: The Materials Project

Publication Date:: 2020-05-30

Other Number(s):: mp-24135

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; AlH18Ru(NF)6; Al-F-H-N-Ru

OSTI Identifier:: 1199931

DOI:: https://doi.org/10.17188/1199931

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                    The Materials Project. Materials Data on AlH18Ru(NF)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199931.

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                    The Materials Project. Materials Data on AlH18Ru(NF)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199931

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                    The Materials Project. 2020.  
"Materials Data on AlH18Ru(NF)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199931.  https://www.osti.gov/servlets/purl/1199931. Pub date:Sat May 30 00:00:00 EDT 2020

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@article{osti_1199931,

  title        = {Materials Data on AlH18Ru(NF)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ru(NH3)6AlF6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four AlF6 clusters and four Ru(NH3)6 clusters. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.84 Å. F1- is bonded in a single-bond geometry to one Al3+ atom. In each Ru(NH3)6 cluster, Ru3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Ru–N bond lengths are 2.12 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1199931},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1199931

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