Materials Data on CeH12N5F4 by Materials Project

doi:10.17188/1709563

Title: Materials Data on CeH12N5F4 by Materials Project

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Abstract

(CeH12(NF)4)2N2 is Ammonia-derived structured and crystallizes in the tetragonal P4/ncc space group. The structure is zero-dimensional and consists of four ammonia molecules and four CeH12(NF)4 clusters. In each CeH12(NF)4 cluster, Ce3+ is bonded in a 4-coordinate geometry to four equivalent N+2.20- and four equivalent F1- atoms. All Ce–N bond lengths are 2.65 Å. All Ce–F bond lengths are 2.18 Å. N+2.20- is bonded in a trigonal non-coplanar geometry to one Ce3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 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 N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. F1- is bonded in a single-bond geometry to one Ce3+ atom.

Publication Date:: 2019-01-11

Other Number(s):: mp-1204317

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; Ce-F-H-N; CeH12N5F4; crystal structure

OSTI Identifier:: 1709563

DOI:: https://doi.org/10.17188/1709563

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                    Materials Data on CeH12N5F4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1709563.

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                    Materials Data on CeH12N5F4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1709563

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                    2019.  
"Materials Data on CeH12N5F4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1709563.  https://www.osti.gov/servlets/purl/1709563. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1709563,

  title        = {Materials Data on CeH12N5F4 by Materials Project},

  
  abstractNote = {(CeH12(NF)4)2N2 is Ammonia-derived structured and crystallizes in the tetragonal P4/ncc space group. The structure is zero-dimensional and consists of four ammonia molecules and four CeH12(NF)4 clusters. In each CeH12(NF)4 cluster, Ce3+ is bonded in a 4-coordinate geometry to four equivalent N+2.20- and four equivalent F1- atoms. All Ce–N bond lengths are 2.65 Å. All Ce–F bond lengths are 2.18 Å. N+2.20- is bonded in a trigonal non-coplanar geometry to one Ce3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 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 N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. F1- is bonded in a single-bond geometry to one Ce3+ atom.},

  doi          = {10.17188/1709563},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1709563

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