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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BH7N2 by Materials Project

N2H4BH3 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight BNH5 clusters. In each BNH5 cluster, B3+ is bonded in a tetrahedral geometry to one N3- and three H+0.43+ atoms. The B–N bond length is 1.59 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. N3- is bonded in a 3-coordinate geometry to one B3+ and two H+0.43+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are five inequivalent H+0.43+ sites. In the first H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5H9N by Materials Project

(BH)2B2H3BNH4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight azaniumylboron molecules, sixteen boranediylradical molecules, and eight diborane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH2N by Materials Project

BNH2 is beta-prime cadmium gold-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of four borazine molecules. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one H atom. Both B–N bond lengths are 1.43 Å. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N3- and one H atom. Both B–N bond lengths are 1.43 Å. The B–H bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two B3+ and one H atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent B3+ and one H atom. The N–H bond length is 1.02 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B3+ atom. In the second H site, H is bonded in a single-bond geometry to one N3- atom. In the third H site, H is bonded in a single-bond geometry to one B3+ atom. In the fourth H site, H is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B6H10N by Materials Project

(BH)6NH4 crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of eight ammonium molecules and forty-eight boranediylradical molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH6N by Materials Project

NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two NH3BH3 clusters. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.60 Å. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH4N by Materials Project

BNH2H2 is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two boranamine molecules and two hydrogen molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH6N by Materials Project

NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four NH3BH3 clusters. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2H8N by Materials Project

B3H8B(NH4)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four B(NH4)2 clusters and four B3H8 clusters. In each B(NH4)2 cluster, B3- is bonded in a tetrahedral geometry to two N2- and two H1+ atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) B–N bond length. Both B–H bond lengths are 1.21 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded to one B3- and three H1+ atoms to form corner-sharing NBH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded to one B3- and three H1+ atoms to form corner-sharing NBH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In each B3H8 cluster, there are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.48 Å. In the third B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.22 Å) and one longer (1.26 Å) B–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗