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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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At least 163 records · Page 9
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DOE OSTI2020

Materials Data on CrH9(CN2)3 by Materials Project

CrCr(NH3)6(CN)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three chromium molecules, eighteen hydrogen cyanide molecules, and three Cr(NH3)6 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.11 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are three 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.

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Materials Data on S5N2(O2F)4 by Materials Project

N2S(SO2F)4 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four hydrogen sulfide molecules, and sixteen SO2F clusters. In each SO2F cluster, S+2.80+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+2.80+ atom. F1- is bonded in a single-bond geometry to one S+2.80+ atom.

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Materials Data on S5N2ClO6 by Materials Project

N2(S)3S2O6Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, six hydrogen sulfide molecules, and two S2O6Cl clusters. In each S2O6Cl cluster, there are two inequivalent S+1.40+ sites. In the first S+1.40+ site, S+1.40+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.81 Å. In the second S+1.40+ site, S+1.40+ is bonded to three O2- and one Cl1- atom to form distorted corner-sharing SClO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. The S–Cl bond length is 2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S+1.40+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. Cl1- is bonded in a single-bond geometry to one S+1.40+ atom.

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Materials Data on S4N2O3F by Materials Project

N2(S)3SO3F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, twelve hydrogen sulfide molecules, and four SO3F clusters. In each SO3F cluster, S+0.25+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. The S–F bond length is 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.25+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+0.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.25+ atom. F1- is bonded in a single-bond geometry to one S+0.25+ atom.

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Materials Data on H2 by Materials Project

H2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrogen molecules. H is bonded in a 1-coordinate geometry to atoms.

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Materials Data on H2 by Materials Project

H2 is gamma nitrogen structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.75 Å.

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Materials Data on HgB2(CN)8 by Materials Project

(B)2Hg(CN)6(CN)2 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two boron molecules, two hydrogen cyanide molecules, and one Hg(CN)6 cluster. In the Hg(CN)6 cluster, Hg2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Hg–N bond lengths are 2.41 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a distorted linear geometry to one Hg2+ and one C2+ atom.

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Materials Data on CuB2(CN)8 by Materials Project

(B)2Cu(CN)6(CN)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four boron molecules, four hydrogen cyanide molecules, and two Cu(CN)6 clusters. In each Cu(CN)6 cluster, Cu2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (1.98 Å) and two longer (2.45 Å) Cu–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C2+ atom.

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Materials Data on ZnB2(CN)8 by Materials Project

(B)2Zn(CN)6(CN)2 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two boron molecules, two hydrogen cyanide molecules, and one Zn(CN)6 cluster. In the Zn(CN)6 cluster, Zn2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Zn–N bond lengths are 2.16 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.

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Materials Data on KFe3H6(SO7)2 by Materials Project

KFe3(SO7)2(H2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of nine hydrogen molecules and one KFe3(SO7)2 framework. In the KFe3(SO7)2 framework, K1+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All K–O bond lengths are 2.81 Å. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.97 Å) Fe–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.43 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Fe3+ atom.

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Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

MgH4S4(NO4)2(CHF3)2(CF2)2(H2O)4(HF)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four fluoroform molecules, four hydrofluoric acid molecules, four hydrogen peroxide molecules, eight water molecules, and two MgH4S4(NO4)2 clusters. In each MgH4S4(NO4)2 cluster, Mg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.91 Å. N5+ is bonded in a distorted trigonal planar geometry to one H1+, one S, and one O2- atom. The N–H bond length is 1.09 Å. The N–S bond length is 1.69 Å. The N–O bond length is 1.24 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.34 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.57 Å. In the second S site, S is bonded in a 2-coordinate geometry to one N5+, one H1+, and one O2- atom. The S–O bond length is 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two S atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

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Materials Data on H3NO by Materials Project

NH2OH crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrogen molecules, one hydroxylamine molecule, one nitroxyl molecule, and one ~{n}-aminooxyhydroxylamine molecule.

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Materials Data on H2 by Materials Project

H2 is Cubic alpha N2-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.75 Å.

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Materials Data on H2 by Materials Project

H2 is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of two hydrogen molecules. H is bonded in a 1-coordinate geometry to atoms.

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Materials Data on K3B12H12Br by Materials Project

K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of eight hydrogen molecules and one K3B12H4Br framework. In the K3B12H4Br framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a square co-planar geometry to four B1- atoms. There are two shorter (3.06 Å) and two longer (3.07 Å) K–B bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six B1- and two H+0.83+ atoms. There are two shorter (2.95 Å) and four longer (3.22 Å) K–B bond lengths. Both K–H bond lengths are 3.03 Å. In the third K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four B1- atoms. There are two shorter (3.06 Å) and two longer (3.07 Å) K–B bond lengths. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted single-bond geometry to one K1+, one B1-, and one H+0.83+ atom. The B–B bond length is 1.59 Å. The B–H bond length is 1.47 Å. In the second B1- site, B1- is bonded in a distorted single-bond geometry to two K1+ and one H+0.83+ atom. The B–H bond length is 1.38 Å. In the third B1- site, B1- is bonded in a distorted single-bond geometry to one K1+ and one H+0.83+ atom. The B–H bond length is 1.61 Å. In the fourth B1- site, B1- is bonded in a distorted L-shaped geometry to one B1-, one H+0.83+, and one Br1- atom. The B–H bond length is 1.60 Å. The B–Br bond length is 2.27 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a 4-coordinate geometry to four B1- atoms. The H–B bond length is 1.60 Å. In the second H+0.83+ site, H+0.83+ is bonded in an L-shaped geometry to one K1+ and two equivalent B1- atoms. In the third H+0.83+ site, H+0.83+ is bonded in a 4-coordinate geometry to four B1- atoms. There is one shorter (1.47 Å) and two longer (1.61 Å) H–B bond length. In the fourth H+0.83+ site, H+0.83+ is bonded in an L-shaped geometry to one K1+ and two equivalent B1- atoms. Both H–B bond lengths are 1.38 Å. Br1- is bonded in a linear geometry to two equivalent B1- atoms.

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Materials Data on H2 by Materials Project

H2 is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four hydrogen molecules. H is bonded in a 1-coordinate geometry to atoms.

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Materials Data on CsLi2(H2N)3 by Materials Project

CsLi2N3H4H2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four hydrogen molecules and two CsLi2N3H4 ribbons oriented in the (0, 0, 1) direction. In each CsLi2N3H4 ribbon, Cs1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Cs–N bond lengths are 2.98 Å. Both Cs–H bond lengths are 2.97 Å. Li1+ is bonded in a 2-coordinate geometry to four N3- atoms. There are two shorter (1.99 Å) and two longer (2.17 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent N3- atoms. Both N–N bond lengths are 1.33 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Li1+, and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one Cs1+ and one H1+ atom.

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Materials Data on VH6(OF)3 by Materials Project

V(OF)3(H2)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three hydrogen molecules and one V(OF)3 cluster. In the V(OF)3 cluster, V3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There is one shorter (1.80 Å) and two longer (1.86 Å) V–O bond length. There is one shorter (1.77 Å) and one longer (1.82 Å) V–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V3+ and one O2- atom. The O–O bond length is 1.42 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V3+ and one O2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one F1- atom. The O–F bond length is 1.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V3+ atom.

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