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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2020

Materials Data on BH4N by Materials Project

BNH4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four BNH4 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent N3- and two H atoms to form corner-sharing BH2N2 tetrahedra. Both B–N bond lengths are 1.58 Å. Both B–H bond lengths are 1.22 Å. In the second B3+ site, B3+ is bonded to two N3- and two H atoms to form corner-sharing BH2N2 tetrahedra. Both B–N bond lengths are 1.58 Å. Both B–H bond lengths are 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent B3+ and two H atoms to form corner-sharing NB2H2 tetrahedra. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to two B3+ and two H atoms to form distorted corner-sharing NB2H2 tetrahedra. Both N–H bond lengths are 1.03 Å. There are eight 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 B3+ atom. In the third H site, H is bonded in a single-bond geometry to one N3- atom. In the fourth H site, H is bonded in a single-bond geometry to one B3+ atom. In the fifth H site, H is bonded in a single-bond geometry to one N3- atom. In the sixth H site, H is bonded in a single-bond geometry to one N3- atom. In the seventh H site, H is bonded in a single-bond geometry to one B3+ atom. In the eighth H site, H is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
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 B5H11N2 by Materials Project

B2H3(BH)2BNH4NH2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight azaniumylboron molecules, sixteen boranediylradical molecules, and eight diborane molecules.

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 B9H11N4 by Materials Project

B3H5(BH)3B3N4H3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four B3H5 clusters, and four B3N4H3 clusters. In each B3H5 cluster, there are three inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+0.33+ site, B+0.33+ is bonded in a trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.39 Å. In the third B+0.33+ site, B+0.33+ is bonded in a water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) B–H bond length. There are five inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+0.33+ atoms. In the fourth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+0.33+ atoms. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In each B3N4H3 cluster, there are three inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one N3- and one H+0.82+ atom. The B–N bond length is 1.51 Å. The B–H bond length is 1.19 Å. In the second B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.46 Å) and one longer (1.49 Å) B–N bond length. In the third B+0.33+ site, B+0.33+ is bonded in a bent 120 degrees geometry to one N3- and one H+0.82+ atom. The B–N bond length is 1.65 Å. The B–H bond length is 1.19 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three B+0.33+ and one H+0.82+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. The N–N bond length is 1.15 Å. In the third N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.22 Å. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one B+0.33+ and one N3- atom. There are three inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+0.33+ atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5(H2N)2 by Materials Project

BN2(BH)4 is Cubic alpha N2-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 13730-91-1 molecules and thirty-two boranediylradical 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 B3H7N by Materials Project

B3NH7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B3NH7 clusters. there are three inequivalent B1- sites. In the first B1- site, B1- is bonded to one N2- and three H+0.71+ atoms to form distorted BH3N tetrahedra that share a cornercorner with one BH4 tetrahedra and an edgeedge with one BH3N tetrahedra. The B–N bond length is 1.49 Å. There are a spread of B–H bond distances ranging from 1.20–1.38 Å. In the second B1- site, B1- is bonded to four H+0.71+ atoms to form corner-sharing BH4 tetrahedra. There are a spread of B–H bond distances ranging from 1.19–1.33 Å. In the third B1- site, B1- is bonded to one N2- and three H+0.71+ atoms to form distorted BH3N tetrahedra that share a cornercorner with one BH4 tetrahedra and an edgeedge with one BH3N tetrahedra. The B–N bond length is 1.48 Å. There are a spread of B–H bond distances ranging from 1.20–1.38 Å. N2- is bonded in a 2-coordinate geometry to two B1- atoms. There are seven inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a water-like geometry to two B1- atoms. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.71+ site, H+0.71+ is bonded in a distorted L-shaped geometry to two B1- atoms. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a water-like geometry to two B1- atoms. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B1- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B8H10N by Materials Project

(BH)3B5NH7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B5NH7 clusters. In each B5NH7 cluster, there are five inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a distorted bent 120 degrees geometry to one N2- and one H+0.80+ atom. The B–N bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the second B+0.75- site, B+0.75- is bonded in a 2-coordinate geometry to one N2- and two H+0.80+ atoms. The B–N bond length is 1.58 Å. There is one shorter (1.19 Å) and one longer (1.70 Å) B–H bond length. In the third B+0.75- site, B+0.75- is bonded in a 2-coordinate geometry to one N2- and two H+0.80+ atoms. The B–N bond length is 1.58 Å. There is one shorter (1.19 Å) and one longer (1.76 Å) B–H bond length. In the fourth B+0.75- site, B+0.75- is bonded in a distorted bent 120 degrees geometry to one N2- and one H+0.80+ atom. The B–N bond length is 1.70 Å. The B–H bond length is 1.18 Å. In the fifth B+0.75- site, B+0.75- is bonded in a distorted water-like geometry to two H+0.80+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. N2- is bonded in a 1-coordinate geometry to four B+0.75- and one H+0.80+ atom. The N–H bond length is 1.02 Å. There are six inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N2- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a 1-coordinate geometry to three B+0.75- atoms.

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 monoclinic P2_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. All B–H bond lengths are 1.22 Å. 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 six 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 N3- 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH6N by Materials Project

NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma 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 1.60 Å. All B–H bond lengths are 1.22 Å. 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 B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- 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 N3- atom.

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 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 B3H5N3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH6N by Materials Project

NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four NH3BH3 clusters. In two of the NH3BH3 clusters, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.61 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. All N–H bond lengths are 1.03 Å. There are six 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 N3- 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 two of the NH3BH3 clusters, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.62 Å. All B–H bond lengths are 1.22 Å. 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 six 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 N3- 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.

36 MATERIALS SCIENCE↗