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At least 307 records · Page 17

Materials Data on Cs2Sb2Pd by Materials Project

Cs2PdSb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Sb2- atoms. There are two shorter (3.86 Å) and four longer (4.28 Å) Cs–Sb bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent Pd2+ and six equivalent Sb2- atoms. Both Cs–Pd bond lengths are 3.56 Å. There are two shorter (3.97 Å) and four longer (4.04 Å) Cs–Sb bond lengths. Pd2+ is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Sb2- atoms. All Pd–Sb bond lengths are 2.70 Å. Sb2- is bonded in a 9-coordinate geometry to six Cs1+, two equivalent Pd2+, and one Sb2- atom. The Sb–Sb bond length is 2.80 Å.

36 MATERIALS SCIENCE↗

Spin Reorientation in Antiferromagnetic MnPd 5 Se with an Anti-CeCoIn 5 Structure Type

MnPd 5 Se, a derivative of the anti-CeCoIn 5 -type phase, was synthesized from a high-temperature solid-state reaction, structurally determined by X-ray diffraction, and magnetically characterized with a combined magnetic measurement and neutron powder diffraction (NPD). According to the X-ray diffraction results, MnPd 5 Se crystallizes in a layered tetragonal structure with the same space group as CeCoIn 5 , P4/mmm (No. 123). MnPd5Se shows antiferromagnetic ordering around 80 K on the basis of the magnetic property measurements. An A-type antiferromagnetic structure was revealed from the analysis of neutron powder diffraction results at 300, 50, and 6 K. Moreover, a spin orientation rotation was observed as the temperature decreased. Pd L 3 X-ray absorption near edge spectroscopy results for MnPd5Se semiqualitatively correlate with the calculated density of states supporting a nominal 0.2 electron transfer into the Pd d orbital from either Se or Mn in the compound. The discovery of MnPd 5 Se, along with our previously reported MnT 5 Pn (T = Pd or Pt; Pn = P or As), provides a tunable system for studying the magnetic ordering from ferromagnetism to antiferromagnetism with the strong spin–orbit coupling effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Materials Data on Rb2PdN2(ClO2)2 by Materials Project

Rb2PdN2(O2Cl)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.11–3.37 Å. There are two shorter (3.51 Å) and two longer (3.52 Å) Rb–Cl bond lengths. Pd2+ is bonded in a 6-coordinate geometry to two equivalent N3+ and four equivalent Cl1- atoms. Both Pd–N bond lengths are 2.05 Å. There are two shorter (2.36 Å) and two longer (3.22 Å) Pd–Cl bond lengths. N3+ is bonded in a distorted bent 120 degrees geometry to one Pd2+ and two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one N3+ atom. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Nb6PdPt by Materials Project

Nb6PtPd crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Pt, and two equivalent Pd atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Nb–Nb bond lengths. Both Nb–Pt bond lengths are 2.90 Å. Both Nb–Pd bond lengths are 2.91 Å. Pt is bonded to twelve equivalent Nb atoms to form PtNb12 cuboctahedra that share edges with six equivalent PtNb12 cuboctahedra and faces with eight equivalent PdNb12 cuboctahedra. Pd is bonded to twelve equivalent Nb atoms to form PdNb12 cuboctahedra that share edges with six equivalent PdNb12 cuboctahedra and faces with eight equivalent PtNb12 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Nb6PdRh by Materials Project

Nb6RhPd crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Rh, and two equivalent Pd atoms. There are one shorter (2.57 Å) and one longer (2.62 Å) Nb–Nb bond lengths. Both Nb–Rh bond lengths are 2.90 Å. Both Nb–Pd bond lengths are 2.91 Å. Rh is bonded to twelve equivalent Nb atoms to form RhNb12 cuboctahedra that share edges with six equivalent RhNb12 cuboctahedra and faces with eight equivalent PdNb12 cuboctahedra. Pd is bonded to twelve equivalent Nb atoms to form PdNb12 cuboctahedra that share edges with six equivalent PdNb12 cuboctahedra and faces with eight equivalent RhNb12 cuboctahedra.

36 MATERIALS SCIENCE↗

Rocket-Plume Spectroscopy Simulation for Hydrocarbon-Fueled Rocket Engines

The UV-Vis spectroscopic system for plume diagnostics monitors rocket engine health by using several analytical tools developed at Stennis Space Center (SSC), including the rocket plume spectroscopy simulation code (RPSSC), to identify and quantify the alloys from the metallic elements observed in engine plumes. Because the hydrocarbon-fueled rocket engine is likely to contain C2, CO, CH, CN, and NO in addition to OH and H2O, the relevant electronic bands of these molecules in the spectral range of 300 to 850 nm in the RPSSC have been included. SSC incorporated several enhancements and modifications to the original line-by-line spectral simulation computer program implemented for plume spectral data analysis and quantification in 1994. These changes made the program applicable to the Space Shuttle Main Engine (SSME) and the Diagnostic Testbed Facility Thruster (DTFT) exhaust plume spectral data. Modifications included updating the molecular and spectral parameters for OH, adding spectral parameter input files optimized for the 10 elements of interest in the spectral range from 320 to 430 nm and linking the output to graphing and analysis packages. Additionally, the ability to handle the non-uniform wavelength interval at which the spectral computations are made was added. This allowed a precise superposition of wavelengths at which the spectral measurements have been made with the wavelengths at which the spectral computations are done by using the line-by-line (LBL) code. To account for hydrocarbon combustion products in the plume, which might interfere with detection and quantification of metallic elements in the spectral region of 300 to 850 nm, the spectroscopic code has been enhanced to include the carbon-based combustion species of C2, CO, and CH. In addition, CN and NO have spectral bands in 300 to 850 nm and, while these molecules are not direct products of hydrocarbon-oxygen combustion systems, they can show up if nitrogen or a nitrogen compound is present as an impurity in the propellants and/or these can form in the boundary layer as a result of interaction of the hot plume with the atmosphere during the ground testing of engines. Ten additional electronic band systems of these five molecules have been included into the code. A comprehensive literature search was conducted to obtain the most accurate values for the molecular and the spectral parameters, including Franck-Cordon factors and electronic transition moments for all ten band systems. For each elemental transition in the RPSSC, six spectral parameters - Doppler broadened line width at half-height, pressure-broadened line width at half-height, electronic multiplicity of the upper state, electronic term energy of the upper state, Einstein transition probability coefficient, and the atomic line center - are required. Input files have been created for ten elements of Ni, Fe, Cr, Co, Cu, Ca, Mn, Al, Ag, and Pd, which retain only relatively moderate to strong transitions in 300 to 430 nm spectral range for each element. The number of transitions in the input files is 68 for Ni; 148 for Fe; 6 for Cr; 87 for Co; 1 for Ca; 3 for Mn; 2 each for Cu, Al, and Ag; and 11 for Pd.

Tejwani, Gopal D.↗

Deactivation trends of Pd/SSZ-13 under the simultaneous presence of NO, CO, hydrocarbons and water for passive NO x adsorption

Pd-functionalized chabazite (Pd/SSZ-13) was evaluated for passive NO x adsorption (PNA) using low temperature combustion with diesel (LTC-D) reaction feed of the “United States Driving Research and Innovation for Vehicle efficiency and Energy sustainability” (U.S.DRIVE) protocol. Notably as per the protocol conditions, 12% O 2 + 6% CO 2 + 6% H 2 O was flown in all cases. NO-uptake studies in the presence of the LTC-D feed showed a systematic decline with (NO:Pd)molar changing from 0.5 to 0.4 after 10 trials. Control experiments showed more pronounced decline for NO + CO case, with appreciable intial (NO:Pd)molar value of 0.4 yet comparable-to-the-LTC-D-feed decline after 8 trials. CO-induced particle formation and larger extent of particle sintering was also evident from TEM analysis. Other controls did not exhibit trial-dependent deactivation as(NO:Pd)molar values were constant, at 0.3, 0.2, 0.5 and 0.2 for the NO, NO+H 2 , NO + unsaturated hydrocarbon (C 2 H 4 , C 3 H 6 ) and NO + saturated HC (C 3 H 8 , C 10 H 22 ) feeds respectively. In addition to these quantitative differences, desorption behaviors are qualitatively different. While only one major desorption event is observed for the full LTC-D, NO+ CO and NO+ unsaturated HC-controls, desorption occurs in two distinct stages for NO, NO + saturated HCs and initial-NO+H 2 trials. This arises due to inherent differences in Pd sites while exposed to these chemically distinct feeds. Furthermore, presence of reducing agents such as CO and unsaturated HCs in the feed result in almost complete elimination of lower, sub-200 °C desorption peak. The higher temperature desorption peaks, at > 300 °C is associated with NO strongly bound to ionic Pd sites and are prevalent under reducing conditions. Using DRIFTS also, three complexes leading to PNA are assigned, [O = N–Pd 2 +(OH)–Z], [O = N–Pd 2 +(Z2)] and [O = N–Pd 2 +(H 2 O)y–Z] with the latter being clearly observed upon water exposure. Pd/SSZ-13 showed higher hydrocarbon trapping than the SSZ-13 counterpart.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

1.3-micron Ku-band fiberoptic transmission system for satellite communications and antenna remoting

Microwave fiberoptic transmission system provides numerous advantages for satellite communications terminals and antenna remoting. This paper described a 1.3-micron, 6-15 GHz, 1-km fiberoptic system design and performance. The microwave characteristics of the laser diode photodetector are discussed in detail. The preliminary measured system signal-to-noise ratio (SNR) are 110-120 dB/Hz in the frequency range of 6-15 GHz. A 20 to 30 dB SNR improvement is achievable when coherent detection and PD impedance matching are employed.

Pan, J. J.↗

Materials Data on Ba2Pd2O5 by Materials Project

Ba2Pd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent PdO5 square pyramids. There are four shorter (2.90 Å) and eight longer (3.15 Å) Ba–O bond lengths. Pd3+ is bonded to five O2- atoms to form PdO5 square pyramids that share corners with five equivalent PdO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.07 Å) and one longer (2.10 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Pd3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pd3+ atoms to form a mixture of edge and corner-sharing OBa4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on Tl2PdSe2 by Materials Project

PdTl2Se2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pd2+ is bonded to two equivalent Tl1+ and four equivalent Se2- atoms to form edge-sharing PdTl2Se4 octahedra. Both Pd–Tl bond lengths are 3.00 Å. All Pd–Se bond lengths are 2.52 Å. Tl1+ is bonded in a 5-coordinate geometry to one Pd2+ and four equivalent Se2- atoms. There are two shorter (3.32 Å) and two longer (3.34 Å) Tl–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to two equivalent Pd2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗

Optimizing the lean hydrocarbon NO x trap: Sequential and dual-layer configurations

Vehicular emission control catalysts are ineffective in eliminating CO, hydrocarbons, and NO x during engine cold-start when exhaust temperatures are below 200 °C. In this study the performance of coupled low temperature NO x , n-C 12 H 26 (C 12 ), and C 3 H 6 trapping, release and conversion for a series of model Lean Hydrocarbon NO x Trap (LHCNT) catalysts are examined. Pd and Pt supported on small-pore (SSZ-13) and large-pore (BEA) zeolites are selected based on the performance during transient NO and C 12 uptake, release and conversion experiments. These catalysts are combined into sequential (Pt + Pd/BEA → Pd/SSZ-13; Pd/SSZ-13 → Pt + Pd/BEA) and dual-layer (Pt + Pd/BEA top, Pd/SSZ-13 bottom) configurations in an attempt to improve the trapping and conversion performance. While all three configurations trap between 75 and 100 μmolNO x /g-cat, the Pd/SSZ-13 → Pt + Pd/BEA sequential configuration is most effective in simultaneously trapping C 12 and NO in the presence of H 2 O, resulting in excellent NO and C 12 storage below 100 °C with release and/or conversion at or above 200 °C. For each configuration, C 12 oxidation lights-off below 300 °C and NO oxidation achieves ~35 % conversion in the absence of C 12 . Neither the presence of C 12 nor the order of the sequential configuration has a significant impact on NO uptake. C 12 significantly delays NO and NO 2 desorption to temperatures exceeding 300 °C. The more compact dual-layer catalyst is most effective in forming NO 2 as the release temperature lines up with the maximum NO conversion temperature but traps less C 12 than the sequential configurations. The addition of C 3 H 6 in the feed on the dual-layer catalyst leads to further delay in the NO x desorption as well as increased NO and C 12 conversion at high temperatures. Here, the overall findings provide guidance in the optimizing LHCNT configuration for realistic feeds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effects of high temperature brazing and thermal cycling on mechanical properties of Hastelloy X.

Data are presented on the effects of brazing alloy, brazing operation, thermal cycling, and combinations of these on the yield strength, elongation, ultimate tensile strength, and fatigue life of thin gage Hastelloy X. These data show that brazing with a Ni-Pd-Au alloy at 1461 K resulted in reductions of 35 percent in yield strength and elongation, 6 percent in ultimate tensile strength, and 18 percent in fatigue limit of Hastelloy X, as compared with as-received material. Subsequent exposure to 200 thermal cycles between 533 K and 1144 K after brazing caused further losses of 4 percent in yield strength, 8 percent in ultimate tensile strength, and 6 percent in fatigue limit.

Dicus, D. L.↗

Materials Data on Rb3PdF5 by Materials Project

Rb3PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.27 Å) and eight longer (3.29 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.79–3.03 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 1.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to five Rb1+ and one Pd2+ atom. In the second F1- site, F1- is bonded to six Rb1+ atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.

36 MATERIALS SCIENCE↗

Materials Data on U2Sb4Pd by Materials Project

U2PdSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. U5+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.16 Å) and four longer (3.27 Å) U–Sb bond lengths. Pd2+ is bonded to four equivalent Sb3- atoms to form corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.67 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four equivalent U5+ and two equivalent Pd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗

Materials Data on K2RbPdF5 by Materials Project

RbK2PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.18 Å) and eight longer (3.19 Å) Rb–F bond lengths. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.64–2.91 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 1.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Rb1+, three equivalent K1+, and one Pd2+ atom. In the second F1- site, F1- is bonded to two equivalent Rb1+ and four equivalent K1+ atoms to form corner-sharing FK4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.

36 MATERIALS SCIENCE↗

Materials Data on BaGd2PdO5 by Materials Project

Gd2BaPdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.97 Å) and eight longer (2.99 Å) Ba–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.57 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Gd3+, and one Pd2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Gd3+ atoms to form distorted corner-sharing OBa2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.

36 MATERIALS SCIENCE↗

Materials Data on CsRb2PdF5 by Materials Project

CsRb2PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.27 Å) and eight longer (3.35 Å) Cs–F bond lengths. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.04 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 1.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, three equivalent Rb1+, and one Pd2+ atom. In the second F1- site, F1- is bonded to two equivalent Cs1+ and four equivalent Rb1+ atoms to form corner-sharing FCs2Rb4 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.

36 MATERIALS SCIENCE↗

Materials Data on CsK2PdF5 by Materials Project

CsK2PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.18 Å) and eight longer (3.27 Å) Cs–F bond lengths. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.92 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 1.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, three equivalent K1+, and one Pd2+ atom. In the second F1- site, F1- is bonded to two equivalent Cs1+ and four equivalent K1+ atoms to form corner-sharing FCs2K4 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.

36 MATERIALS SCIENCE↗