Materials Data on U(BH4)4 by Materials Project

doi:10.17188/1201569

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

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Abstract

U(BH4)4 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. U4+ is bonded in a 10-coordinate geometry to fourteen H+0.50+ atoms. There are a spread of U–H bond distances ranging from 2.26–2.45 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.23 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.20 Å) and three longer (1.25 Å) B–H bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one U4+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one U4+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+more »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-27350

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; U(BH4)4; B-H-U

OSTI Identifier:: 1201569

DOI:: https://doi.org/10.17188/1201569

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                    The Materials Project. Materials Data on U(BH4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201569.

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                    The Materials Project. Materials Data on U(BH4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201569

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                    The Materials Project. 2020.  
"Materials Data on U(BH4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201569.  https://www.osti.gov/servlets/purl/1201569. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1201569,

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

  author       = {The Materials Project},

  abstractNote = {U(BH4)4 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. U4+ is bonded in a 10-coordinate geometry to fourteen H+0.50+ atoms. There are a spread of U–H bond distances ranging from 2.26–2.45 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.23 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.20 Å) and three longer (1.25 Å) B–H bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one U4+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one U4+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one U4+ and one B3- atom.},

  doi          = {10.17188/1201569},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201569

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Materials Data on U(BH4)4 by Materials Project

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U(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two U(BH4)4 sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a 10-coordinate geometry to fourteen H+0.50+ atoms. There are a spread of U–H bond distances ranging from 2.28–2.40 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.23 Å) and one longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms.more »« less
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