Materials Data on Ag3SI3 by Materials Project
(AgI)3S crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen sulfide molecule and three silver iodide molecules.
36 MATERIALS SCIENCE↗
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Materials Data on KP2W7O25 by Materials Project
KW7P2O25 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.88 Å. There are seven inequivalent W+5.57+ sites. In the first W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of W–O bond distances ranging from 1.95–2.08 Å. In the second W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of W–O bond distances ranging from 1.84–2.06 Å. In the third W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of W–O bond distances ranging from 1.90–2.00 Å. In the fourth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of W–O bond distances ranging from 1.81–2.11 Å. In the fifth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the sixth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of W–O bond distances ranging from 1.83–2.07 Å. In the seventh W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two W+5.57+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.57+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one W+5.57+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.57+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one W+5.57+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.57+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on Pr2AgSb3 by Materials Project
(PrSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two PrSb clusters. In each PrSb cluster, Pr3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Pr–Sb bond length is 2.72 Å. Sb+2.33- is bonded in a single-bond geometry to one Pr3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Ho2AgSb3 by Materials Project
(HoSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two HoSb clusters. In each HoSb cluster, Ho3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Ho–Sb bond length is 2.62 Å. Sb+2.33- is bonded in a single-bond geometry to one Ho3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on Y2AgSb3 by Materials Project
(YSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two yttrium(iii) antimonide molecules.
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Materials Data on Ag3SI3 by Materials Project
(AgI)3S crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen sulfide molecule and three silver iodide molecules.
36 MATERIALS SCIENCE↗
Materials Data on La2AgAs3 by Materials Project
(LaAs)2AgAs crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one arsenic molecule, two lanthanum arsenide molecules, and one silver molecule.
36 MATERIALS SCIENCE↗
Materials Data on K5Ag(S2O3)3 by Materials Project
K5(SO3)3AgS(S)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen sulfide molecules, four silver bisulfide molecules, and one K5(SO3)3 framework. In the K5(SO3)3 framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.01 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.13 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.42 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.32 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom.
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Materials Data on Ga5Ag13 by Materials Project
Ag13Ga5 is zeta silver zinc-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 2-coordinate geometry to six Ag and two Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–3.09 Å. There are one shorter (2.72 Å) and one longer (2.75 Å) Ag–Ga bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.97–3.04 Å. There are a spread of Ag–Ga bond distances ranging from 2.76–2.84 Å. In the third Ag site, Ag is bonded in a 2-coordinate geometry to eight Ag and two Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–3.10 Å. There are one shorter (2.70 Å) and one longer (2.79 Å) Ag–Ga bond lengths. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Ag and four Ga atoms. There are one shorter (2.98 Å) and one longer (2.99 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.74–2.84 Å. In the fifth Ag site, Ag is bonded in a 2-coordinate geometry to eight Ag and two Ga atoms. There are a spread of Ag–Ag bond distances ranging from 2.90–3.05 Å. There are one shorter (2.70 Å) and one longer (2.76 Å) Ag–Ga bond lengths. In the sixth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Ag and four Ga atoms. Both Ag–Ag bond lengths are 3.01 Å. There are a spread of Ag–Ga bond distances ranging from 2.73–2.87 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Ga atoms. Both Ag–Ag bond lengths are 2.97 Å. There are a spread of Ag–Ga bond distances ranging from 2.75–2.86 Å. In the eighth Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Ga atoms. There are one shorter (2.82 Å) and two longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.73–2.83 Å. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Ga atoms. There are one shorter (2.84 Å) and two longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.71–2.82 Å. In the tenth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Ag and four Ga atoms. There are a spread of Ag–Ga bond distances ranging from 2.73–2.84 Å. In the eleventh Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Ga atoms. There are one shorter (2.83 Å) and two longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Ga bond distances ranging from 2.72–2.85 Å. In the twelfth Ag site, Ag is bonded in a 12-coordinate geometry to four Ga atoms. There are a spread of Ag–Ga bond distances ranging from 2.75–2.86 Å. In the thirteenth Ag site, Ag is bonded in a 11-coordinate geometry to eleven Ag atoms. Both Ag–Ag bond lengths are 2.97 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to six Ag atoms. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to six Ag atoms.
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Materials Data on Tb2AgSb3 by Materials Project
(TbSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two TbSb clusters. In each TbSb cluster, Tb3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Tb–Sb bond length is 2.64 Å. Sb+2.33- is bonded in a single-bond geometry to one Tb3+ atom.
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Materials Data on Cs2TaAgF6 by Materials Project
(Cs)2AgTaF6 is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four cesium molecules, two silver molecules, and two TaF6 clusters. In each TaF6 cluster, Ta3+ is bonded in an octahedral geometry to six F1- atoms. All Ta–F bond lengths are 1.93 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta3+ atom.
36 MATERIALS SCIENCE↗
Materials Data on La2AgSb3 by Materials Project
(LaSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two LaSb clusters. In each LaSb cluster, La3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The La–Sb bond length is 2.73 Å. Sb+2.33- is bonded in a single-bond geometry to one La3+ atom.
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Materials Data on AgI by Materials Project
AgI is alpha carbon monoxide-like structured and crystallizes in the hexagonal P6mm space group. The structure is zero-dimensional and consists of one silver iodide molecule. Ag1+ is bonded in a single-bond geometry to one I1- atom. The Ag–I bond length is 2.56 Å. I1- is bonded in a single-bond geometry to one Ag1+ atom.
36 MATERIALS SCIENCE↗
Materials Data on La2AgSb3 by Materials Project
(LaSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two LaSb clusters. In each LaSb cluster, La3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The La–Sb bond length is 2.70 Å. Sb+2.33- is bonded in a single-bond geometry to one La3+ atom.
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Further Support of the Development of Advanced Multilayer Optics Coatings for X-Ray Imaging
The Smithsonian Astrophysical Observatory (SAO) is working with Lawrence Livermore National Laboratory (LLNL) to develop Wolter-I optics for x-ray imaging applications at energies of 15-50 keV and above for National Nuclear Security Administration (NNSA) facilities. SAO work includes R&D on advanced multilayer coatings as well as fabrication and testing of Wolter multilayer coated optics. It also includes delivery of custom 3.05-meter focal length Wolter optics with response at energies of interest to Sandia National Laboratories and LLNL. The optics are fabricated using an electroform nickel replication technique which has been used to fabricate optics for X-ray astronomy satellites over the past two decades. This technique starts with a figured, polished mandrel from which the optics are replicated. To carry this technique over to fabricate optics for NNSA facilities, several additional barriers had to be overcome to deposit multilayer coatings on integral optics with radii as small as 25 mm. These breakthroughs allow fabrication of optics which meet the spatial and spectral specifications required by NNSA facilities. During this present contract period SAO delivered four custom optics to LLNL with spectral response at or near the Kα line of silver, 22.16 keV.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Low-Cost, Efficient and Durable High Temperature Wireless Sensors by Direct Write Additive Manufacturing for Application in Fossil Energy Systems
In-situ monitoring of physical parameters in fossil energy (FE) systems is challenging because of their high operating temperatures and oxidizing environments. This research aims utilize Aerosol Jet (AJ) nanoparticle printing, an advanced additive manufacturing method, to fabricate high temperature sensors for FE applications. Sensor films were fabricated by the AJ printing method with an excellent control over film microstructure and properties, in addition to creating less waste. Printing of six different materials, namely, silver (Ag), nickel (Ni), nickel-chromium (NiCr) alloy, copper (Cu), copper-nickel (CuNi), and carbon nanotubes (CNTs) was carried out for their evaluation of as sensor films. The films were then characterized using impedance spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), x-ray diffraction (XRD), and x-ray photoelectron spectroscopy (XPS). Film microstructure was correlated with the sensor electrical and mechanical behavior at different temperatures (24-500 °C) and frequencies (0.02 - 300 kHz). This knowledge was then used to fabricate, test, and characterize strain and temperature sensors for high temperature applications. The strain sensors were shown to have a very low thermal strain up to 500 °C and a 57% higher gauge factor compared to the commercially available counterparts. This enhance performance was attributed to the inherent porosity in the sensor films that allowed the films to exhibit a metamaterial-like behavior when deformed. The AJ printed temperature sensors were shown to have the highest Seebeck coefficient amongst all the film-based temperature sensors. In addition, fundamental aspects of crystal structure and phase transformations in Ba(Fe0.7Ta0.3)O3-δ (BFTO), a high temperature sensor material, was investigated along with 3D printed antennas that can transmit sensor signals at high temperatures. Two PhD students, one from first generation college-going underrepresented minority community (URM), two postdoctoral fellows, and several masters and undergraduate students were supported by this award. This work opens up the possibility of realizing low-cost high-performance sensor devices using advanced manufacturing techniques for high temperature FE applications.
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Beryllium (Be) Handbook
Beryllium (Be), atomic number 4, is a silver gray metal of low density (1.85g/cm 3 ), moderately high melting point (1289°C), and quite good stability in the atmosphere. Favorable mechanical properties, particularly specific stiffness (elastic modulus/density), have resulted in a number of weight-critical structural applications. Other notable properties of beryllium include good dimensional stability, high specific heat and extremely high transparency to X-radiation. The nuclear properties of beryllium include a high neutron scattering cross section (6 barns for thermal neutrons) and a low neutron absorption cross section (0.009 barns for thermal neutrons) making it a good choice for a neutron reflector. The (n, 2n) reaction in beryllium also makes it suitable for a neutron multiplier.
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Using Raman scattering to study reacting gas flow over a catalyst
l present a series of computational methods for analyzing and correcting Raman scattering from a reacting gas flow. My work focused on the laser diagnostic measurements of formaldehyde production over a silver catalyst, specifically the Raman spectroscopy component. This technique offers a non-intrusive, in situ way to measure the coupling between the gas phase and surface activity of a catalytic reaction at relevant industrial conditions. This report outlines the steps followed for correcting the non-idealities in the data due to both the detection optics and scattering mechanics. By implementing such refinement steps, l can generate an accurate 2D spatial map of the temperature profile, number densities for major species, and relative consumption of reactants throughout the reactor cell.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗