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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd(GeIr)2 by Materials Project

Nd(IrGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.25 Å) and four longer (3.39 Å) Nd–Ir bond lengths. There are four shorter (3.27 Å) and four longer (3.29 Å) Nd–Ge bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.53 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Nd and five Ge atoms. There are one shorter (2.46 Å) and four longer (2.50 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(SiIr)2 by Materials Project

Ho(IrSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.13 Å) and four longer (3.25 Å) Ho–Ir bond lengths. There are four shorter (3.16 Å) and four longer (3.18 Å) Ho–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ho and four equivalent Si atoms to form distorted IrHo4Si4 tetrahedra that share corners with twelve equivalent SiHo4Ir4 tetrahedra, edges with two equivalent SiHo4Ir4 tetrahedra, edges with four equivalent IrHo4Si4 tetrahedra, and faces with four equivalent IrHo4Si4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ho and five Si atoms. There are one shorter (2.37 Å) and four longer (2.42 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Ho and four equivalent Ir atoms to form distorted SiHo4Ir4 tetrahedra that share corners with twelve equivalent IrHo4Si4 tetrahedra, edges with two equivalent IrHo4Si4 tetrahedra, edges with four equivalent SiHo4Ir4 tetrahedra, and faces with four equivalent SiHo4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al16Ir7 by Materials Project

Zr6Ir7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ir and eight Al atoms. All Zr–Ir bond lengths are 3.18 Å. There are four shorter (2.85 Å) and four longer (3.15 Å) Zr–Al bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Zr and eight Al atoms to form distorted IrZr4Al8 cuboctahedra that share corners with four equivalent IrZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Ir4 tetrahedra, edges with four equivalent AlZr3Ir4 tetrahedra, and faces with eight equivalent IrZr4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Ir atoms. In the second Al site, Al is bonded to three equivalent Zr and four Ir atoms to form distorted AlZr3Ir4 tetrahedra that share corners with six equivalent IrZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Ir4 tetrahedra, edges with three equivalent IrZr4Al8 cuboctahedra, edges with three equivalent AlZr3Ir4 tetrahedra, and faces with three equivalent AlZr3Ir4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(Ga3Ir)3 by Materials Project

Sm2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.04–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.60–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.59–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ir, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Sm, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.96 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, three Ir, and five Ga atoms. There are one shorter (2.80 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(Ga3Ir)3 by Materials Project

Ho2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 3.01–3.16 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.58–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ir, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ho, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.95 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ho, three Ir, and five Ga atoms. There are one shorter (2.81 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(GeIr)2 by Materials Project

Th(IrGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.26 Å) and four longer (3.35 Å) Th–Ir bond lengths. There are four shorter (3.26 Å) and four longer (3.30 Å) Th–Ge bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.53 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Th and five Ge atoms. There are one shorter (2.44 Å) and four longer (2.51 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Th and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Ir by Materials Project

IrBi4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.85–2.89 Å. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight Bi atoms. There are four shorter (2.88 Å) and four longer (2.90 Å) Ir–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted water-like geometry to two Ir atoms. In the second Bi site, Bi is bonded in a distorted water-like geometry to two Ir atoms. In the third Bi site, Bi is bonded in a distorted water-like geometry to two equivalent Ir atoms. In the fourth Bi site, Bi is bonded in a distorted water-like geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(Al3Ir)3 by Materials Project

Tb2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Tb–Al bond distances ranging from 3.05–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are four shorter (2.57 Å) and four longer (2.62 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.56–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb, three Ir, and one Al atom. The Al–Al bond length is 2.78 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tb, three Ir, and five Al atoms. There are one shorter (2.72 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ir, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

How much information on precipitation is contained in satellite infrared imagery?

Satellite infrared (IR) brightness temperature providing information on the characteristics of cloud tops is one of the primary input data used for estimating precipitation from satellites. Thus, the natural questions to ask are: Does IR imagery contain more information about precipitation in some regions more than others? What are the factors that lead to such differences? Should we expect the amount of information provided by IR imagery to change with respect to temporal or spatial aggregation? Comprehensive analysis of the accuracy of satellite-based precipitation estimates obtained from any given algorithm may provide qualitative answers to the above questions. However, such an approach only offers conclusions within the limited context of the algorithm used to obtain precipitation estimates; that is, patterns caused by the inherent information content of IR imagery are inextricable from those induced by assumptions embedded in the precipitation estimation algorithm. Here, we address the abovementioned questions from a different perspective using an information-theoretic measure, free of structural assumptions and general to a wide range of relationships, to characterize the average and seasonal dependence between IR imagery provided by satellite sensors in the spectral range (10.7–11.5 μm) and precipitation rates in the contiguous United States (CONUS) across distinct temporal and spatial scales. We analyze a total of more than 1.3 billion pairs of IR and precipitation observations over CONUS, and we observe interesting patterns. First, we show that there is a strong inverse relationship (ρ = - 0.73) between the information content of IR data and the number of no-rain observations; however, its robustness varies regionally and seasonally with less significant correlation during the warm season. Second, we demonstrate that the intuitive relationship of increasing dependence between IR and precipitation as a result of temporal or spatial aggregation exhibits a diminishing returns behavior. For instance, temporal aggregation from 1 to 3 h increases the dependence approximately 7 times as much as temporal aggregation from 12 to 24 h. Furthermore, we quantitatively examine and re-confirm several statements previously reported in the literature such as the strong association between IR and precipitation in convective storms and the low association in orographic rainfall. Finally, we conclude by illustrating the potential of the analysis in diagnosis of operational algorithms for estimating precipitation from IR brightness temperature. The findings of this study pinpoint spatial domains and time scales at which IR is not an adequate proxy for estimating precipitation. Thus, they can potentially guide the development of operational algorithms that utilize satellite Infrared imagery for estimating, downscaling and data fusion of precipitation. Finally, the analysis presented here opens up the possibility of developing new methodologies for diagnosis of satellite-based precipitation estimation algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Reactivity of Iridium Complexes of a Triphosphorus-Pincer Ligand Based on a Secondary Phosphine. Catalytic Alkane Dehydrogenation and the Origin of Extremely High Activity

The selective functionalization of alkanes and alkyl groups is a major goal of chemical catalysis. Toward this end, a bulky triphosphine with a central secondary phosphino group, bis(2-di-t-butyl-phosphinophenyl)phosphine ( tBu P H PP), has been synthesized. When complexed to iridium, it adopts a meridional (“pincer”) configuration. The secondary phosphino H atom can undergo migration to iridium to give an anionic phosphido-based–pincer ( tBu PPP) complex. Stoichiometric reactions of the ( tBu PPP)Ir complexes reflect a distribution of steric bulk around the iridium center in which the coordination site trans to the phosphido group is quite crowded; one coordination site cis to the phosphido is even more crowded; and the remaining site is particularly open. The ( tBu PPP)Ir precursors are the most active catalysts reported to date for dehydrogenation of n-alkanes, by about 2 orders of magnitude. The electronic properties of the iridium center are similar to that of well-known analogous ( R PCP)Ir catalysts. Accordingly, DFT calculations predict that ( tBu PPP)Ir and ( tBu PCP)Ir are, intrinsically, comparably active for alkane dehydrogenation. While dehydrogenation by ( R PCP)Ir proceeds through an intermediate trans-(PCP)IrH 2 (alkene), ( tBu PPP)Ir follows a pathway proceeding via cis-(PPP)IrH 2 (alkene), thereby circumventing unfavorable placement of the alkene at the bulky site trans to phosphorus. ( tBu PPP)Ir and ( tBu PCP)Ir, however, have analogous resting states: square planar (pincer)Ir(alkene). Alkene coordination at the crowded trans site is therefore unavoidable in the resting states. Furthermore, the resting state of the ( tBu PPP)Ir catalyst is destabilized by the architecture of the ligand, and this is largely responsible for its unusually high catalytic activity.

02 PETROLEUM↗
DOE OSTI2020

Materials Data on Ca(PIr)2 by Materials Project

Ca(IrP)2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Ir and six equivalent P atoms. There are a spread of Ca–Ir bond distances ranging from 3.13–3.32 Å. There are a spread of Ca–P bond distances ranging from 3.02–3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ca and four equivalent P atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Ca and four equivalent P atoms. There are two shorter (2.25 Å) and two longer (2.32 Å) Ir–P bond lengths. P is bonded to three equivalent Ca and four Ir atoms to form a mixture of distorted face, edge, and corner-sharing PCa3Ir4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSi2Ir3 by Materials Project

CeIr3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to two equivalent Ce, twelve Ir, and six equivalent Si atoms. Both Ce–Ce bond lengths are 3.65 Å. There are a spread of Ce–Ir bond distances ranging from 3.15–3.56 Å. There are a spread of Ce–Si bond distances ranging from 3.17–3.36 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Si atoms. All Ir–Si bond lengths are 2.47 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Si atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Ir–Si bond lengths. Si is bonded in a 10-coordinate geometry to three equivalent Ce and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoInIr by Materials Project

HoIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.02 Å) and one longer (3.04 Å) Ho–Ir bond lengths. There are two shorter (3.21 Å) and four longer (3.32 Å) Ho–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Ir–In bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Ir–In bond lengths are 2.83 Å. In is bonded in a 10-coordinate geometry to six equivalent Ho and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4As6Ir7 by Materials Project

Mg4Ir7As6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Ir and six equivalent As atoms to form MgAs6Ir6 cuboctahedra that share corners with twelve equivalent MgAs6Ir6 cuboctahedra, corners with twelve equivalent IrMg4As4 cuboctahedra, edges with six equivalent IrMg4As4 cuboctahedra, faces with six equivalent MgAs6Ir6 cuboctahedra, and faces with two equivalent IrAs6 octahedra. All Mg–Ir bond lengths are 2.89 Å. All Mg–As bond lengths are 2.94 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent As atoms to form IrAs6 octahedra that share corners with twenty-four equivalent IrMg4As4 cuboctahedra and faces with eight equivalent MgAs6Ir6 cuboctahedra. All Ir–As bond lengths are 2.57 Å. In the second Ir site, Ir is bonded to four equivalent Mg and four equivalent As atoms to form distorted IrMg4As4 cuboctahedra that share corners with eight equivalent MgAs6Ir6 cuboctahedra, corners with twelve equivalent IrMg4As4 cuboctahedra, corners with four equivalent IrAs6 octahedra, edges with two equivalent IrMg4As4 cuboctahedra, edges with four equivalent MgAs6Ir6 cuboctahedra, and faces with four equivalent IrMg4As4 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Ir–As bond lengths are 2.55 Å. As is bonded in a 9-coordinate geometry to four equivalent Mg and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Ge6Ir7 by Materials Project

Yb4Ir7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent Ir and six equivalent Ge atoms to form YbGe6Ir6 cuboctahedra that share corners with twelve equivalent YbGe6Ir6 cuboctahedra, faces with six equivalent YbGe6Ir6 cuboctahedra, and faces with two equivalent IrGe6 octahedra. All Yb–Ir bond lengths are 2.95 Å. All Yb–Ge bond lengths are 3.00 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.59 Å. In the second Ir site, Ir is bonded to six equivalent Ge atoms to form IrGe6 octahedra that share faces with eight equivalent YbGe6Ir6 cuboctahedra. All Ir–Ge bond lengths are 2.64 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdInIr by Materials Project

GdIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.08 Å) Gd–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.36 Å) Gd–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent In atoms. All Ir–In bond lengths are 2.78 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent In atoms. All Ir–In bond lengths are 2.86 Å. In is bonded in a 10-coordinate geometry to six equivalent Gd and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Ge6Ir7 by Materials Project

Mn4Ir7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Mn is bonded to six equivalent Ir and six equivalent Ge atoms to form MnGe6Ir6 cuboctahedra that share corners with twelve equivalent MnGe6Ir6 cuboctahedra, faces with six equivalent MnGe6Ir6 cuboctahedra, and faces with two equivalent IrGe6 octahedra. All Mn–Ir bond lengths are 2.86 Å. All Mn–Ge bond lengths are 2.89 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Mn and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.56 Å. In the second Ir site, Ir is bonded to six equivalent Ge atoms to form IrGe6 octahedra that share faces with eight equivalent MnGe6Ir6 cuboctahedra. All Ir–Ge bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Mn and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpSnIr by Materials Project

NpIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Np is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.01 Å) and one longer (3.06 Å) Np–Ir bond lengths. There are two shorter (3.18 Å) and four longer (3.35 Å) Np–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Np and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.81 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Np and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.76 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Np and four Ir atoms.

36 MATERIALS SCIENCE↗