Materials Data on U(BH4)4 by Materials Project

doi:10.17188/1286360

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

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Abstract

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. There is one shorter (1.20 Å) and three longer (1.25 Å) B–H bond length. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 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 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+ ismore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-707273

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:: 1286360

DOI:: https://doi.org/10.17188/1286360

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                    The Materials Project. Materials Data on U(BH4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286360.

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                    The Materials Project. Materials Data on U(BH4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286360

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                    The Materials Project. 2020.  
"Materials Data on U(BH4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286360.  https://www.osti.gov/servlets/purl/1286360. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1286360,

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

  author       = {The Materials Project},

  abstractNote = {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. There is one shorter (1.20 Å) and three longer (1.25 Å) B–H bond length. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 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 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 U4+ and one B3- atom.},

  doi          = {10.17188/1286360},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286360

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Materials Data on U(BH4)4 by Materials Project

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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 bondmore »« less
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NaSc(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded to six H+0.50+ atoms to form distorted NaH6 octahedra that share corners with six BH4 tetrahedra and edges with two equivalent NaH6 octahedra. There are two shorter (2.38 Å) and four longer (2.53 Å) Na–H bond lengths. Sc3+ is bonded to twelve H+0.50+ atoms to form ScH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Sc–H bond distances ranging from 2.16–2.21 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atomsmore »« less

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