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

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 » 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.« less

Publication Date:
Other Number(s):
mp-707273
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; U(BH4)4; B-H-U
OSTI Identifier:
1286360
DOI:
10.17188/1286360

Citation Formats

The Materials Project. Materials Data on U(BH4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286360.
The Materials Project. Materials Data on U(BH4)4 by Materials Project. United States. doi:10.17188/1286360.
The Materials Project. 2020. "Materials Data on U(BH4)4 by Materials Project". United States. doi:10.17188/1286360. https://www.osti.gov/servlets/purl/1286360. Pub date:Mon Jul 20 00:00:00 EDT 2020
@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 = {2020},
month = {7}
}

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