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NASA NTRS1992

The mass and dynamics of cD clusters with cooling flows. 1: ROSAT observations of A 496

As a part of a program to determine the mass distribution of cD galaxy clusters with cooling flows, we obtained a ROSAT image of the cluster A 496. The image reveals sharply peaked emission centered on the cD galaxy. Both the peaked cooling flow emission and the more extended emission filling the cluster are centered on the cD galaxy to within 15 sec. The surface brightness profile is consistent with previous Einstein HRI observations. We measure spatially resolved spectra for the x-ray emission, and find a significant decline in temperature in the innermost 2 to 4 min. We also find a gradient in absorption due to cold neutral gas, with excess absorption, however, is far below previously reported values. We caution that this is a progress report, and that our results are preliminary.

Kriss, Gerard A.↗

NASA NTRS1994

The mass and dynamics of cD clusters with cooling flows. 1: ROSAT observations of A 496

As part of a program to determine the mass distribution of cD galaxy clusters with cooling flows, we obtained a ROSAT image of the cluster A 496. The image reveals sharply peaked emission centered on the cD galaxy. Both the peaked cooling flow emission and the more extended emission filling the cluster are centered on the cD galaxy to within 15 sec . The surface brightness profile is consistent with previous Einstein observations. We measure spatially resolved spectra for the X-ray emission, and find a significant decline in temperature in the innermost 2 min to 4 min. We also find a gradient in absorption due to cold neutral gas, with an excess above the neutral hydrogen column due to our own galaxy in the inner 4 min. The excess absorption, however, is far below previously reported values. The surface brightness profile and the spatially resolved temperature profile are indicative of a cooling flow in the cluster. Cooling flow models fit to the X-ray spectra in the innermost 2 min yield a mass flow rate of 59 solar mass yr(exp -1). The spatially resolved temperature and surface brightness profiles are used to derive the mass distribution of the cluster both in the hot, X-ray emitting plasma and in the unseen dark matter that binds the cluster. To a radius of 1.0 Mpc we find a total cluster mass of 3.44 x 10(exp 14) solar mass ; the X-ray emitting gas mass of 0.75 x 10(exp 14) solar mass to this radius comprises 16 percent of the total cluster mass.

Kriss, Gerard A.↗

DOE OSTI2020

Materials Data on KBaV3Cd2O11 by Materials Project

KBaV3Cd2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.36 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CdO6 octahedra, corners with two equivalent CdO6 pentagonal pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.72–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent CdO6 pentagonal pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of V–O bond distances ranging from 1.69–1.85 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share a cornercorner with one CdO6 pentagonal pyramid, corners with six VO4 tetrahedra, and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.36 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share a cornercorner with one CdO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 75°. There are a spread of Cd–O bond distances ranging from 2.20–2.54 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one V5+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ba2+, one V5+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ba2+, one V5+, and one Cd2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cd2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ba2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, and one Cd2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, and two equivalent Cd2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, and two equivalent Cd2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Cd2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CdSiO3 by Materials Project

CdSiO3 is Esseneite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.41 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.67 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Cd2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba3Cd(SnS4)2 by Materials Project

Ba3CdSn2S8 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three 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 3.18–3.55 Å. In the second 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 3.20–3.60 Å. In the third 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 3.18–3.59 Å. Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four equivalent SnS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cd–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CdS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and one Sn4+ atom to form corner-sharing SBa3Sn tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Cd2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Cd2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Morphological and crystallographic controls in the replacement of calcite and aragonite by cerussite and otavite

Mineral replacement reactions are essential solid-fluid interactions in natural and industrial processes including metasomatism, diagenesis, and metamorphism, and sequestration of metal toxins from polluted water. In this paper, we explore the morphological evolution of aragonite and calcite (polymorphs of CaCO 3 ) during their replacement by cerussite (PbCO 3 , an isomorph of aragonite) and otavite (CdCO 3 , an isomorph of calcite) in acidic aqueous solutions (with initial pH 3 to 4). Observations using scanning electron and synchrotron-based transmission X-ray microscopies reveal the formation of pseudomorphic shells (~5 to 10 µm thick) of cerussite and otavite when Pb 2+ is reacted with either calcite or aragonite and when Cd 2+ is reacted with aragonite. The formation of pore space at the substrate-precipitate interface and within the precipitate is found to be key in promoting chemical exchange between the dissolving phase and the solution. In contrast, minimal reactivity is observed when Cd 2+ is reacted with calcite. These results demonstrate that the lack of substrate-precipitate epitaxy (either because of inconsistent symmetries or due to large lattice constant mismatch) is a critical factor that enables replacement of primary CaCO 3 minerals by Pb- or Cd-bearing secondary minerals while the presence of epitaxial relationships inhibit those reactions. When calcite and aragonite coexist, the replacement of aragonite by cerussite and otavite occurs preferentially over calcite. We postulate that the relative reactivity of calcite and aragonite to Pb 2+ and Cd 2+ can be determined by interplay between morphological and crystallographic properties of CaCO 3 materials as well as solution chemistry. Our results demonstrate that coupled dissolution-precipitation processes of carbonate minerals play an important role in controlling mobility and bioavailability of lead and cadmium in environments where acidic metal-contaminated water interacts with carbonate-rich rocks and soils.

58 GEOSCIENCES↗

NASA NTRS2000

2nd Generation RLV Risk Definition Program

The 2nd Generation RLV Risk Reduction Mid-Term Report summarizes the status of Kelly Space & Technology's activities during the first two and one half months of the program. This report was presented to the cognoscente Contracting Officer's Technical Representative (COTR) and selected Marshall Space Flight Center staff members on 26 September 2000. The report has been approved and is distributed on CD-ROM (as a PowerPoint file) in accordance with the terms of the subject contract, and contains information and data addressing the following: (1) Launch services demand and requirements; (2) Architecture, alternatives, and requirements; (3) Costs, pricing, and business cases analysis; (4) Commercial financing requirements, plans, and strategy; (5) System engineering processes and derived requirements; and (6) RLV system trade studies and design analysis.

Davis, Robert M.↗

DOE OSTI2020

Benzenesulfonamide Derivatives as Complexants and Extractants for Addressing the Mercury Problem at the Savannah River Site

Mercury (Hg) is a major global pollutant arising from both natural and anthropogenic sources. Its widespread use in medicinal and industrial applications makes it a common chemical exposure and environmental pollutant. It can exist in several forms which include: Metallic mercury (Hg{sup 0}), mercurous (Hg{sub 2}{sup 2+}), mercuric salts (Hg{sup 2+}), and organic mercury (e.g. CH{sub 3}Hg{sup +}), with the latter being the most toxic of all the species. Due to mercury's high toxicity, new approaches towards its detection has received significant attention in the scientific community. Mercury exposure at the Savannah River Site (SRS) has been a recent concern especially with increasing amounts of organic mercury in the saltstone. It originates mainly from its use as an acidic dissolution catalyst of aluminum cladding from target fuels within the uranium and plutonium processing operations [1]. It is present to an amount of about 60 metric tons in the high-level waste (HLW) tanks. Organic Mercury species have been found in low activity waste (LAW) at the site that eventually ends up in the saltstone. Therefore, there is a need for: i) Converting organic mercury to other less toxic forms and ii) Complexation and removal of Hg prior of disposal of LAW in saltstone. Various methods have been developed for selective sensing of mercury in the presence of other toxic metals. These methods include using ligands that can form organo-soluble metal complexes with different optical and spectroscopic properties that can be used for toxic metal sensing. In 2005, our group pioneered an ion-exchange extraction method, in which o-phenylenediamine-derived disulfonamides were used to complex and selectively extract and sense Pb{sup 2+} from aqueous solutions into an organic phase [2,3]. Herein, a disulfonamide and a bis-dansylamide have been shown to extract, complex and sense Hg(II). Ligand 1: The crystal structure of the disulfonamide-Hg complex confirms the complexation of Hg(II) with the ligand. Complexation was corroborated by the {sup 1}H-NMR spectra obtained after contacting solutions of various concentrations of Hg{sup 2+} with 2 mM ligand in chloroform. Distinct resonances are observed at Hg/L ratio of 0.5 that are also observed for the isolated 1:2 complex. In the presence of excess mercury, new resonances, as well as the movement of Et{sub 3}N resonances indicate the formation of a different Hg-sulfonamide-triethylamine complex, presumably having 1:1 Hg:L stoichiometry. The electronic spectra of aqueous phases after extraction show that there was no free ligand absorption at 0.5 eq of Hg, indicating a complete complexation. Complexation was also confirmed by the UV-visible titrations with Hg{sup 2+} at constant ligand concentration. pH-dependent extraction carried out shows that extraction of Hg(II) by ligand 1 was over 90% for most alkaline pHs. Ligand 2: The crystal structure of the Ligand 2 complex formed with Hg(OAc){sub 2} shows a remarkable coordination pattern with 4:2 metal:ligand stoichiometry. The fluorescent bis-dansyl disulfonamide derivative was found to complex and sense HgCl{sub 2} and Hg(OAc){sub 2} by demonstrating fluorescence quenching upon Hg(II) addition in comparison with other metals (Zn(II), Cd(II), Pb(II)). No were observed for Cu(II), Ag(I) and Co(II). We have shown the complexation of Hg(II) by a disulfonamide and a bis-dansyl disulfonamide ligand using several spectroscopic methods. Ligand 1 was able to extract mercury into chloroform and form a complex in the presence of excess mercury by synergistic complexation with triethylamine acting as a co-ligand. X-ray and NMR both confirm a 1:2 HgL{sub 2} stoichiometry. Ligand 2 can be used for sensing of Hg(II) as fluorescence quenching was observed after addition of Hg(II)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Materials Data on CdGe(BiO3)2 by Materials Project

CdGe(BiO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.62 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+, one Ge4+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Effect of pH on the Activity of Ice-Binding Protein from Marinomonas primoryensis

The ability of an ice-binding protein (IBP) from Marinomonas primoryensis (MpIBP) to influence ice crystal growth and structure in nonphysiological pH environments was investigated in this work. The ability for MpIBP to retain ice interactivity under stressed environmental conditions was determined via (1) a modified splat assay to determine ice recrystallization inhibition (IRI) of polycrystalline ice and (2) nanoliter osmometry to evaluate the ability of MpIBP to dynamically shape the morphology of a single ice crystal. Circular dichroism (CD) was used to relate the IRI and DIS activity of MpIBP to secondary structure. The results illustrate that MpIBP secondary structure was stable between pH 6 and pH 10. It was found that MpIBP did not interact with ice at pH=4 or pH=13. At 6=pH=12 MpIBP exhibited a reduction in grain size of ice crystals as compared to control solutions and demonstrated dynamic ice shaping at 6=pH=10. The results substantiate that MpIBP retains some secondary structure and function in non-neutral pH environments; thereby, enabling its potential utility in nonphysiological materials science and engineering applications.

antifreeze proteins↗

DOE OSTI2020

Materials Data on Cd2P4PdO8 by Materials Project

PdCd2P4O8 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Pd2+ is bonded in a 4-coordinate geometry to four equivalent P+2.50+ atoms. All Pd–P bond lengths are 2.32 Å. Cd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.21 Å) Cd–O bond lengths. P+2.50+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P+2.50+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P+2.50+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg30MnCdO32 by Materials Project

Mg30MnCdO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.14 Å) and four longer (2.15 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.14 Å) and four longer (2.15 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.22 Å) Mn–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.21 Å) and four longer (2.27 Å) Cd–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.15 Å. In the fifth O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.16 Å) and two longer (2.17 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to four equivalent Mg2+, one Mn2+, and one Cd2+ atom to form OMg4MnCd octahedra that share corners with six OMg4MnCd octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4MnCd octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4MnCd octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.11 Å) and two longer (2.15 Å) O–Mg bond lengths. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

NASA NTRS1998

Clementine High Resolution Camera Mosaicking Project: CL 6022; 80 deg S to 90 deg S Latitude, South Periapsis - Volume 22

This compact disk (CD) is part of the Clementine I high resolution (HiRes) camera lunar image mosaics developed by Malin Space Science Systems (MSSS). These mosaics were developed through calibration and semi-automated registration against the recently released geometrically and photometrically controlled Ultraviolet/Visible (UV/Vis) Basemap Mosaic, which is available through the PDS, as CD-ROM volumes CL_3001-3015. The HiRes mosaics are compiled from non-uniformity corrected, 750 nanometer ("D") filter high resolution observations from the HiRes imaging system onboard the Clementine Spacecraft. The geometric control is provided by the U.S. Geological Survey (USGS) Clementine Basemap Mosaic compiled from the 750 nm Ultraviolet/Visible Clementine imaging system. Calibration was achieved by removing the image nonuniformity largely caused by the HiRes system's light intensifier. Also provided are offset and scale factors, achieved by a fit of the HiRes data to the corresponding photometrically calibrated UV/Vis basemap that approximately transform the 8-bit HiRes data to photometric units. The mosaics on this CD are compiled from polar data (latitudes greater than 80 degrees), and are presented in the stereographic projection at a scale of 30 m/pixel at the pole, a resolution 5 times greater than that (150 m/pixel) of the corresponding UV/Vis polar basemap. This 5:1 scale ratio is in keeping with the sub-polar mosaic, in which the HiRes and UV/Vis mosaics had scales of 20 m/pixel and 100 m/pixel, respectively. The equal-area property of the stereographic projection made this preferable for the HiRes polar mosaic rather than the basemap's orthographic projection. Thus, a necessary first step in constructing the mosaic was the reprojection of the UV/Vis basemap to the stereographic projection. The HiRes polar data can be naturally grouped according to the orbital periapsis, which was in the south during the first half of the mapping mission and in the north during the second half. Images in each group have generally uniform intrinsic resolution, illumination, exposure and gain. Rather than mingle data from the two periapsis epochs, separate mosaics are provided for each, a total of 4 polar mosaics. The mosaics are divided into 100 square tiles of 2250 pixels (approximately 2.2 deg near the pole) on a side. Not all squares of this grid contain HiRes mosaic data, some inevitably since a square is not a perfect representation of a (latitude) circle, others due to the lack of HiRes data. This CD also contains ancillary data files that support the HiRes mosaic. These files include browse images with UV/Vis context stored in a Joint Photographic Experts Group (JPEG) format, index files ('imgindx.tab' and 'srcindx.tab') that tabulate the contents of the CD, and documentation files. For more information on the contents and organization of the CD volume set refer to the "FILES, DIRECTORIES AND DISK CONTENTS" section of this document. The image files are organized according to NASA's Planetary Data System (PDS) standards. An image file (tile) is organized as a PDS labeled file containing an "image object".

Malin, Michael↗

NASA NTRS1998

Clementine High Resolution Camera Mosaicking Project: CL 6020; 80 deg N to 90 deg N Latitude, South Periapsis - Volume 20

Malin, Michael↗

NASA NTRS1998

Clementine High Resolution Camera Mosaicking Project: CL 6021; 80 deg S to 90 deg S Latitude, North Periapsis - Volume 21

This compact disk (CD) is part of the Clementine I high resolution (HiRes) camera lunar image mosaics developed by Malin Space Science Systems (MSSS). These mosaics were developed through calibration and semi-automated registration against the recently released geometrically and photometrically controlled Ultraviolet/Visible (UV/Vis) Basemap Mosaic, which is available through the PDS, as CD-ROM volumes CL_3001-3015. The HiRes mosaics are compiled from non-uniformity corrected, 750 nanometer ("D") filter high resolution observations from the HiRes imaging system onboard the Clementine Spacecraft. The geometric control is provided by the U. S. Geological Survey (USGS) Clementine Basemap Mosaic compiled from the 750 nm Ultraviolet/Visible Clementine imaging system. Calibration was achieved by removing the image nonuniformity largely caused by the HiRes system's light intensifier. Also provided are offset and scale factors, achieved by a fit of the HiRes data to the corresponding photometrically calibrated UV/Vis basemap that approximately transform the 8-bit HiRes data to photometric units. The mosaics on this CD are compiled from polar data (latitudes greater than 80 degrees), and are presented in the stereographic projection at a scale of 30 m/pixel at the pole, a resolution 5 times greater than that (150 m/pixel) of the corresponding UV/Vis polar basemap. This 5:1 scale ratio is in keeping with the sub-polar mosaic, in which the HiRes and UV/Vis mosaics had scales of 20 m/pixel and 100 m/pixel, respectively. The equal-area property of the stereographic projection made this preferable for the HiRes polar mosaic rather than the basemap's orthographic projection. Thus, a necessary first step in constructing the mosaic was the reprojection of the UV/Vis basemap to the stereographic projection. The HiRes polar data can be naturally grouped according to the orbital periapsis, which was in the south during the first half of the mapping mission and in the north during the second half. Images in each group have generally uniform intrinsic resolution, illumination, exposure and gain. Rather than mingle data from the two periapsis epochs, separate mosaics are provided for each, a total of 4 polar mosaics. The mosaics are divided into 100 square tiles of 2250 pixels (approximately 2.2 deg near the pole) on a side. Not all squares of this grid contain HiRes mosaic data, some inevitably since a square is not a perfect representation of a (latitude) circle, others due to the lack of HiRes data. This CD also contains ancillary data files that support the HiRes mosaic. These files include browse images with UV/Vis context stored in a Joint Photographic Experts Group (JPEG) format, index files ('imgindx.tab' and 'srcindx.tab') that tabulate the contents of the CD, and documentation files. For more information on the contents and organization of the CD volume set refer to the "FILES, DIRECTORIES AND DISK CONTENTS" section of this document. The image files are organized according to NASA's Planetary Data System (PDS) standards. An image file (tile) is organized as a PDS labeled file containing an "image object".

Malin, Michael↗

NASA NTRS1998

Clementine High Resolution Camera Mosaicking Project: CL 6019; 80 deg N to 90 deg N Latitude, North Periapsis - Volume 19

This compact disk (CD) is part of the Clementine I high resolution (HiRes) camera lunar image mosaics developed by Malin Space Science Systems (MSSS). These mosaics were developed through calibration and semi-automated registration against the recently released geometrically and photometrically controlled Ultraviolet/Visible (UV/Vis) Basemap Mosaic, which is available through the PDS, as CD-ROM volumes CL_3001-3015. The HiRes mosaics are compiled from non-uniformity corrected, 750 nanometer ("D") filter high resolution observations from the HiRes imaging system onboard the Clementine Spacecraft. The geometric control is provided by the U. S. Geological Survey (USGS) Clementine Basemap Mosaic compiled from the 750 nm Ultraviolet/Visible Clementine imaging system. Calibration was achieved by removing the image nonuniformity largely caused by the HiRes system's light intensifier. Also provided are offset and scale factors, achieved by a fit of the HiRes data to the corresponding photometrically calibrated UV/Vis basemap that approximately transform the 8-bit HiRes data to photometric units. The mosaics on this CD are compiled from polar data (latitudes greater than 80 degrees), and are presented in the stereographic projection at a scale of 30 m/pixel at the pole, a resolution 5 times greater than that (150 m/pixel) of the corresponding UV/Vis polar basemap. This 5:1 scale ratio is in keeping with the sub-polar mosaic, in which the HiRes and UV/Vis mosaics had scales of 20 m/pixel and 100 m/pixel, respectively. The equal-area property of the stereographic projection made this preferable for the HiRes polar mosaic rather than the basemap's orthographic projection. Thus, a necessary first step in constructing the mosaic was the reprojection of the UV/Vis basemap to the stereographic projection. The HiRes polar data can be naturally grouped according to the orbital periapsis, which was in the south during the first half of the mapping mission and in the north during the second half. Images in each group have generally uniform intrinsic resolution, illumination, exposure and gain. Rather than mingle data from the two periapsis epochs, separate mosaics are provided for each, a total of 4 polar mosaics. The mosaics are divided into 100 square tiles of 2250 pixels (approximately 2.2 deg near the pole) on a side. Not all squares of this grid contain HiRes mosaic data, some inevitably since a square is not a perfect representation of a (latitude) circle, others due to the lack of HiRes data. This CD also contains ancillary data files that support the HiRes mosaic. These files include browse images with UV/Vis context stored in a Joint Photographic Experts Group (JPEG) format, index files ('imgindx.tab' and 'srcindx.tab') that tabulate the contents of the CD, and documentation files. For more information on the contents and organization of the CD volume set refer to the "FILES, DIRECTORIES AND DISK CONTENTS" section of this document. The image files are organized according to NASA's Planetary Data System (PDS) standards. An image file (tile) is organized as a PDS labeled file containing an "image object".

Malin, Michael↗

DOE OSTI2021

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

Chalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; x=1, 2, 3; y=0, 1, 2, 5; z=0, 1, 2 and n=3, 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Materials Data on Rb6CdO4 by Materials Project

Rb6CdO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.07 Å. Cd2+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.24 Å) and three longer (2.33 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to seven Rb1+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗