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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on B5H12C2NO10 by Materials Project

(CH3)2NH2B5O6(OH)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and eight B5O6(OH)4 clusters. In each B5O6(OH)4 cluster, there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B6H21C5N2O by Materials Project

(BH)6(CH3)2NH2C3NH7O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules; two dimethylazanium molecules; and two n,n-dimethylformamide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2H12C3(NO)6 by Materials Project

B2C3H12(NO)6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one B2C3H12(NO)6 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.34 Å) and two longer (1.36 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. All C–N bond lengths are 1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.34 Å) and two longer (1.35 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.69 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.73 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.64 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.03 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.02 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.02 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3H60C16(NO)12 by Materials Project

(BH12(CO)4)3(CN3H6)4 crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of four guanidinium molecules and three BH12(CO)4 clusters. In each BH12(CO)4 cluster, B is bonded to four equivalent O atoms to form BO4 tetrahedra that share corners with four equivalent CH3O tetrahedra. All B–O bond lengths are 1.49 Å. C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. O is bonded in a bent 120 degrees geometry to one B and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3H52C16(NO)12 by Materials Project

(BH12(CO)4)3(CN3H2)2(CN3H6)2 crystallizes in the orthorhombic Cmm2 space group. The structure is zero-dimensional and consists of four guanidine molecules, four guanidinium molecules, and six BH12(CO)4 clusters. In two of the BH12(CO)4 clusters, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four CH3O tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent C sites. In the first C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In four of the BH12(CO)4 clusters, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four CH3O tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. There are two inequivalent C sites. In the first C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.42 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.41 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3H12CN4O by Materials Project

(BH)6CN4H7CN3H5H2NH2OH2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two aminoguanidinium molecules, twelve boranediylradical molecules, two guanidinium molecules, two hydrogen molecules, two hydroxylamine molecules, and two water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH5C4(N2O)2 by Materials Project

(B)6(CN)4(H5(C2N)2)2(CNH2)4(CHNO2)4(N2H)4(H(CO)2)2H2 crystallizes in the orthorhombic Pnn2 space group. The structure is zero-dimensional and consists of six boron molecules; four carbamic acid molecules; four diazene molecules; two formalin formaldehyde molecules; two hydrogen molecules; four hydrogen cyanide molecules; four methylamine molecules; and two n,n'-dimethylethylenediamine molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH10C2N5O3 by Materials Project

BC2N5H8O2H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four water molecules and four BC2N5H8O2 clusters. In each BC2N5H8O2 cluster, B3+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) B–N bond length. Both B–O bond lengths are 1.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one B3+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one B3+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are eight 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 O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom.

36 MATERIALS SCIENCE↗