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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 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Thin Film CuInS2 Prepared by Spray Pyrolysis with Single-Source Precursors

Both horizontal hot-wall and vertical cold-wall atmospheric chemical spray pyrolysis processes deposited near single-phase stoichiometric CuInS2 thin films. Single-source precursors developed for ternary chalcopyrite materials were used for this study, and a new liquid phase single-source precursor was tested with a vertical cold-wall reactor. The depositions were carried out under an argon atmosphere, and the substrate temperature was kept at 400 C. Columnar grain structure was obtained with vapor deposition, and the granular structure was obtained with (liquid) droplet deposition. Conductive films were deposited with planar electrical resistivities ranging from 1 to 30 Omega x cm.

Jin, Michael H.↗
DOE OSTI2020

Materials Data on TlAuCl4 by Materials Project

AuTlCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Au–Cl bond lengths. Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.44–3.65 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au3+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Au3+ and three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(BiO2)2 by Materials Project

CuBi2O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.72 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

Ga3NO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ga3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. All Ga–O bond lengths are 1.91 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms. O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaN2 by Materials Project

TaN2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.50- atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ta–N bond lengths are 2.10 Å. N+2.50- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Te by Materials Project

Ga3Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ga and four equivalent Te atoms. All Ga–Ga bond lengths are 3.09 Å. All Ga–Te bond lengths are 3.32 Å. In the second Ga site, Ga is bonded in a square co-planar geometry to four equivalent Te atoms. All Ga–Te bond lengths are 3.09 Å. Te is bonded in a distorted square co-planar geometry to twelve Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(PbCl3)2 by Materials Project

Pd(PbCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Pd–Cl bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.86–3.54 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and three equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3B7IO13 by Materials Project

Cu3B7O13I crystallizes in the cubic F-43c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent I1- atoms. All Cu–O bond lengths are 2.05 Å. Both Cu–I bond lengths are 3.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.69 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. I1- is bonded to six equivalent Cu2+ atoms to form corner-sharing ICu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2ZnBiO6 by Materials Project

La2ZnBiO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La+2.50+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All La–O bond lengths are 2.35 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Zn–O bond lengths are 2.12 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Bi–O bond lengths are 2.24 Å. O2- is bonded in a 3-coordinate geometry to one La+2.50+, one Zn2+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2ZnSbO6 by Materials Project

La2ZnSbO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La+2.50+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.96 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Zn–O bond lengths are 2.14 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Sb–O bond lengths are 2.13 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La+2.50+, one Zn2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4PtO5 by Materials Project

PtCu4O5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Pt6+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Pt–O bond lengths. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu1+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to one Pt6+ and three Cu1+ atoms to form OCu3Pt tetrahedra that share corners with eight OCu4 tetrahedra and edges with two equivalent OCu3Pt tetrahedra. In the third O2- site, O2- is bonded to two equivalent Pt6+ and two equivalent Cu1+ atoms to form OCu2Pt2 tetrahedra that share corners with eight equivalent OCu3Pt tetrahedra and edges with two equivalent OCu2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa4(CuN2)2 by Materials Project

BaCa4(CuN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ba2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ba–N bond lengths are 2.92 Å. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.51 Å. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.87 Å. N3- is bonded to one Ba2+, four equivalent Ca2+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing NBaCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Crystal structure of imepitoin, C 13 H 14 ClN 3 O 2

The crystal structure of imepitoin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Imepitoin crystallizes in space group Pbca (#61) with a = 12.35541(2), b = 28.43308(8), c = 7.340917(7) Å, V = 2578.882(7) Å 3 , and Z = 8. The roughly planar molecules stack along the c-axis. There are no traditional hydrogen bonds in the structure, but several intramolecular and intermolecular C–H∙∙∙O, C–H∙∙∙N, and C–H∙∙∙Cl hydrogen bonds contribute to the crystal energy. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BHO2 by Materials Project

HBO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. There are three 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 1.01 Å. In the second 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 (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are six 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 distorted trigonal planar geometry to two B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one B3+ and two H1+ atoms. 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 distorted trigonal planar geometry to two B3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSe2 by Materials Project

FeSe2 is pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Se+1.50- atoms to form corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Fe–Se bond lengths are 2.40 Å. Se+1.50- is bonded in a distorted trigonal planar geometry to three equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Excited State Covalency, Dynamics, and Photochemistry of Square Planar Ni-Thiolate Complexes Revealed by Ultrafast X-ray Absorption

Highly covalent Ni bis(dithiolene) and related complexes provide an ideal platform for investigating the effects of metal–ligand orbital hybridization on excited state character and dynamics. In particular, we focus on the ligand field excited states that dominate the photophysics of first-row transition metal complexes. Here, we investigate if they can be significantly delocalized off the metal center, possibly yielding photochemical reactivity more similar to charge transfer excited states than metal-centered ligand field excited states. Here [Ni(mpo) 2 ] (mpo = 2-mercaptopyridine- N-oxide) provides a representative example for the larger chemical class and is an active electro- and photo-catalyst for proton reduction. A detailed characterization of the excited state electronic structure, dynamics, and photochemistry of [Ni(mpo) 2 ] is presented based on ultrafast transient X- ray absorption spectroscopy at the Ni and S 1s core absorption K-edges. By comparing the ultrafast Ni K-edge absorption to ab initio calculations, we identify an excited state relaxation mechanism where an initial ligand-to-metal charge transfer excitation results in both excited state electron transfer (generating a catalytically relevant reduced photoproduct [Ni(mpo) 2 ] − ) and relaxation to a pseudo-tetrahedral triplet ligand field excited state. From the ultrafast S K-edge absorption, the ligand field excited state is found to be highly delocalized onto the thiolate ligands and a tetrahedral structural distortion is shown to substantially influence the degree of delocalization. The results identify a significant structural coordinate to target when aiming to control the excited state covalency in square planar complexes.

Lim, Hyeongtaek [SLAC National Accelerator Laborat↗
DOE OSTI2020

Materials Data on CuAuF5 by Materials Project

CuFAuF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four F1- atoms. All Au–F bond lengths are 1.99 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.89–2.10 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Au3+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3AsO4 by Materials Project

Ag3AsO4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Ag1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.41 Å. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.74 Å. O2- is bonded to three equivalent Ag1+ and one As5+ atom to form corner-sharing OAg3As tetrahedra.

36 MATERIALS SCIENCE↗