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At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YAg3(PS4)2 by Materials Project

YAg3(PS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.78–3.09 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–2.71 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.56 Å) and two longer (2.74 Å) Ag–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Ag1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Y3+, one Ag1+, and one P5+ atom. In the third S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Y3+, one Ag1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydride-Containing Eight-Electron Pt/Ag Superatoms: Structure, Bonding, and Multi-NMR Studies

Recent reports on hydride-doped noble metal nanoclusters strongly suggest that the encapsulated hydride is a part of the superatom core, but no accurate location of the hydride could be experimentally proved, so far. Here, we report herein a hydride-doped eight-electron platinum/silver alloy nanocluster in which the position of four-coordinated hydride was determined by neutron diffraction for the first time. X-ray structures of [PtHAg 19 (dtp/desp) 12 ] (dtp = S 2 P(O n Pr) 2 , 1; dsep = Se 2 P(O i Pr) 2 , 2) describe a central platinum hydride (PtH) unit encapsulated within a distorted Ag 12 icosahedron, the resulting (PtH)@Ag 12 core being stabilized by an outer sphere made up of 7 capping silver atoms and 12 dichalcogenolates. Solid-state structures of 1 and 2 differ somewhat in the spatial configuration of their outer spheres, resulting in overall different symmetries, C 1 and C 3 , respectively. Whereas the multi-NMR spectra of 2 in solution at 173 K reveal that the structure of C 3 symmetry is the predominant one, 1 H and 195 Pt NMR spectra of 1 at the same temperature disclose the presence of isomers of both C 1 and C 3 symmetry. DFT calculations found both isomers to be very close in energy, supporting the fact that they co-exist in solution. They also show that the [PtH@Ag 12 ] 5+ kernel can be viewed as a closed-shell superatomic core, the μ4-hydride electron contributing to its eight-electron count. On the other hand, the 1s(H) orbital contributes only moderately to the superatomic orbitals, being mainly involved in the building of a Pt–H bonding electron pair with the 5d z 2 (Pt) orbital.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on AgAsO3 by Materials Project

AgAsO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with eight equivalent AsO4 tetrahedra and edges with three equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.30–2.93 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with five AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.37–2.61 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with seven AgO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–65°. There are a spread of As–O bond distances ranging from 1.68–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgVAgO4 by Materials Project

AgMgVO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.34 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of V–O bond distances ranging from 1.73–1.81 Å. Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one V5+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one V5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF4 by Materials Project

Li2AgF4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–1.98 Å. Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.12–2.85 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Ag2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg3S2 by Materials Project

RbAg3S2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one RbAg3S2 sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (3.33 Å) and two longer (3.47 Å) Rb–S bond lengths. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.90 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are two shorter (2.55 Å) and one longer (2.87 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.98 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and five Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Life capability of the silver electrode in alkaline electrochemical cells

Estimates of silver electrode degradation rates were made by comparing the recently measured capacities with the reported early life capacities. Chemical analyses were carried out to determine the extent of silver loss from the electrode and its distribution throughout the cell components. The results established that the silver electrode is very stable when stored at reduced temperatures in the range of 0 to -51 C, in which it exhibits a permanent degradation in capacity of 0.5%/year. The results also indicated that the silver electrode is not quite as stable when operated and stored at room temperature, where it exhibits permanent degradation in the range of 3% to 14%/year. These results were employed in predicting the life capability of the proposed new Ag-H2 cell and also in assessing the merits of employing silver electrodes in long-life probe batteries.

Frank, H. A.↗
DOE OSTI2020

Materials Data on AlAgO2 by Materials Project

AgAlO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.19 Å) and three longer (2.59 Å) Ag–O bond lengths. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is three shorter (1.92 Å) and three longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ag1+ and three equivalent Al3+ atoms to form distorted corner-sharing OAl3Ag tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ag1+ and three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAg(PSe3)2 by Materials Project

AgAl(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one AgAl(PSe3)2 sheet oriented in the (0, 0, 1) direction. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent AlSe6 octahedra. There are two shorter (2.91 Å) and four longer (2.92 Å) Ag–Se bond lengths. Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share edges with three equivalent AgSe6 octahedra. All Al–Se bond lengths are 2.60 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.24 Å) and one longer (2.25 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SbTe6 by Materials Project

AgAg2SbTe4(Te)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two silver molecules; four tellurium molecules; and one Ag2SbTe4 sheet oriented in the (0, 0, 1) direction. In the Ag2SbTe4 sheet, Ag1+ is bonded in a linear geometry to two equivalent Te1- atoms. Both Ag–Te bond lengths are 2.66 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te1- atoms. All Sb–Te bond lengths are 3.01 Å. Te1- is bonded in a 3-coordinate geometry to one Ag1+, one Sb3+, and one Te1- atom. The Te–Te bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2WO4 by Materials Project

Ag2WO4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.21 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. There are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.10 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.31 Å) and two longer (2.38 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.32 Å) and two longer (2.37 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.73 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.94 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing OAgW3 tetrahedra. In the second O2- site, O2- is bonded in a distorted linear geometry to one W6+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and two Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and three Ag1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic evolution induced by freezing of Ag + fluctuations in an intercalated transition metal dichalcogenide

Here, we present a comprehensive study on the magnetic evolution processes in AgCrSe 2 using both neutron scattering and theoretical calculations. Additionally, the development of magnetic short-range correlation with decoupled interlayer interactions is confirmed between 55 and 200 K. Significant magneto-crystalline anisotropy energy around 0.1 meV of Cr 3+ is identified that mainly contributes to the robust existence of the in-plane magnetic correlations in the magnetic short-order regime. Furthermore, the indirect superexchange interactions through Cr-Se-Ag-Se-Cr path between the adjacent CrSe 6 octahedral layers is also demonstrated. In combination with the mutual coupling among multiple degrees of freedom (spin, phonon, lattice, and dipole), we reveal the key role of the freezing of Ag + fluctuations in preventing interlayer exchange interactions from decoupling.

36 MATERIALS SCIENCE↗
DOE OSTI2026

An absolute recoil-carbon polarimeter for polarized light-ions at the BNL Booster

We describe a recoil-carbon polarimeter for the BNL Booster synchrotron capable of measuring the transverse polarization of both the polarized proton beam and the polarized 3 He ion beam throughout the acceleration cycle. The instrument addresses a critical gap in the BNL polarized beam program: no independent polarization measurement currently exists in the injector chain between the 200 MeV Linac polarimeter and the AGS. The proposed new polarimeter will provide continuous, absolute polarization measurements at the Booster stage, supplying additional anchor points for the polarization transmission through the accelerator chain. The polarimeter 9 is based on elastic pC and 3 He C scattering from a thin internal carbon target, with detection of the recoil 12 C nucleus in a fixed six-station silicon detector ring. A single detector geometry provides continuous kinematic coverage from injection to extraction for both beam species without mechanical adjustment. For pC scattering, the available data and the Bonin parametrization provide a well-established basis for estimating the analyzing power and figure of merit over the Booster energy range; for 3 He C the sole experimental anchor is a measurement at 443 MeV, and the Booster polarimeter itself is identified as the instrument to map the analyzing power across the remainder of the acceleration ramp by a ramp-and-return calibration that anchors the absolute 3 He polarization scale to a few percent. Provision for future deuteron polarimetry is incorporated in the chamber design without modification to the existing geometry. With appropriate detector upgrades, the same recoil-carbon technique can be extended to deuteron beams, for which analyzing power data are already available, and, with future analyzing-power measurements, also to 6 Li and 7 Li beams, making the polarimeter a versatile instrument for the full range of light polarized ion species anticipated at BNL.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Materials Data on BaAgSbS3O by Materials Project

BaAgSbS3O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Ba–S bond distances ranging from 3.33–3.50 Å. There are a spread of Ba–O bond distances ranging from 2.62–2.68 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.63 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.53 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded to two Ba2+, one Ag1+, one Sb5+, and one O2- atom to form a mixture of distorted edge and corner-sharing SBa2AgSbO square pyramids. The S–O bond length is 3.25 Å. In the third S2- site, S2- is bonded to three Ba2+, one Ag1+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SBa3AgSb square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Ag1+, and one Sb5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+, two Ag1+, one Sb5+, and one O2- atom. The S–O bond length is 3.09 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Ba2+, two Ag1+, and one Sb5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one S2-, and one O2- atom. The O–O bond length is 1.36 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one S2-, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAgF5 by Materials Project

CaAgF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent AgF6 octahedra, edges with two equivalent AgF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Ca–F bond distances ranging from 2.20–2.50 Å. Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ag–F bond distances ranging from 2.04–2.14 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ag3+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Impact of magnetic isolation on pointing system performance in the presence of structural flexibility

The inertial pointing stability of a gimbal pointing system (AGS) was compared with a magnetic pointing/gimbal followup system (ASPS), under certain conditions of system structural flexibility and disturbance inputs from the gimbal support structure. Separate 3 degree-of-freedom (3DOF) linear models based on NASTRAN modal flexibility data for the gimbal and support structures were generated for the ASPS configurations. Using the models inertial pointing control loops providing 6dB of gain margin and 45 deg of phase margin were defined for each configuration. The pointing loop bandwidth obtained for the ASPS is more than twice the level achieved for the AGS configuration. The AGS limit is attributed to the gimbal and support structure flexibility. As a result of the higher ASPS pointing loop bandwidth and the disturbance rejection provided by the magnetic isolation ASPS pointing performane is significantly better than that of the AGS system. The low frequency peak of the ASPS transfer function from base disturbance to payload angular motion is almost 60dB lower than AGS low frequency peak.

Seller, J.↗
DOE OSTI2020

Materials Data on AgPdO3 by Materials Project

PdAgO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.07–2.47 Å. In the second Ag2+ site, Ag2+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pd4+ and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag2+ and one O2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pd4+ and two equivalent Ag2+ atoms.

36 MATERIALS SCIENCE↗