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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U(BH4)4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(BH4)4 by Materials Project

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.

36 MATERIALS SCIENCE↗