Materials Data on Np(BH4)4 by Materials Project

doi:10.17188/1262512

Title: Materials Data on Np(BH4)4 by Materials Project

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Abstract

Np(BH4)4 is Protactinium structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of two Np(BH4)4 clusters. Np4+ is bonded to twelve H+0.50+ atoms to form NpH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. There are eight shorter (2.25 Å) and four longer (2.26 Å) Np–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one NpH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.26 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Np4+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Np4+ and one B3- atom.

Publication Date:: Sun May 03 04:00:00 UTC 2020

Other Number(s):: mp-505372

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; B-H-Np; Np(BH4)4; crystal structure

OSTI Identifier:: 1262512

DOI:: https://doi.org/10.17188/1262512

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                    Materials Data on Np(BH4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262512.

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                    Materials Data on Np(BH4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262512

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                    2020.  
"Materials Data on Np(BH4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262512.  https://www.osti.gov/servlets/purl/1262512. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1262512,

  title        = {Materials Data on Np(BH4)4 by Materials Project},

  
  abstractNote = {Np(BH4)4 is Protactinium structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of two Np(BH4)4 clusters. Np4+ is bonded to twelve H+0.50+ atoms to form NpH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. There are eight shorter (2.25 Å) and four longer (2.26 Å) Np–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one NpH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.26 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Np4+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Np4+ and one B3- atom.},

  doi          = {10.17188/1262512},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 04:00:00 UTC 2020},

  month        = {Sun May 03 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1262512

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