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NASA NTRS1990

High resolution microwave spectrometer sounder (HIMSS), volume 1, book 1

The following topics are presented with respect to the high resolution microwave spectrometer sounder (HIMSS) that is to be used as an instrument for NASA's Earth Observing System (EOS): (1) an instrument overview; (2) an instrument description; (3) the instrument's conceptual design; (4) technical risks and offsets; (5) instrument reliability; (6) commands and telemetry; (7) mass and power budgets; (8) integration and test program; (9) program implementation; and (10) phase CD schedule.

Source record↗

DOE OSTI2021

Comprehensive defect suppression in perovskite nanocrystals for high-efficiency light-emitting diodes

Electroluminescence efficiencies of metal halide perovskite nanocrystals (PNCs) are limited by a lack of material strategies that can both suppress the formation of defects and enhance the charge carrier confinement. Here we report a one-dopant alloying strategy that generates smaller, monodisperse colloidal particles (confining electrons and holes, and boosting radiative recombination) with fewer surface defects (reducing non-radiative recombination). Doping of guanidinium into formamidinium lead bromide PNCs yields limited bulk solubility while creating an entropy-stabilized phase in the PNCs and leading to smaller PNCs with more carrier confinement. Further, the extra guanidinium segregates to the surface and stabilizes the undercoordinated sites. Furthermore, a surface-stabilizing 1,3,5-tris(bromomethyl)-2,4,6-triethylbenzene was applied as a bromide vacancy healing agent. The result is highly efficient PNC-based light-emitting diodes that have current efficiency of 108 cd A –1 (external quantum efficiency of 23.4%), which rises to 205 cd A –1 (external quantum efficiency of 45.5%) with a hemispherical lens.

36 MATERIALS SCIENCE↗

NASA NTRS2019

Volatile Element Depletion of the Moon – The Roles of Pre-Cursors, Post-Impact Disk Dynamics, and Core Formation

The compositional and isotopic similarity of Earth’s primitive upper mantle (PUM) and the Moon has bolstered the idea that the Moon was derived from the proto-Earth, but the Moon’s inventory of volatile lithophile elements – Na, K, Rb and Cs – are lower than in Earth’s PUM by a factor of 4 to 5. The abundances of fourteen other volatile elements exhibit siderophile behavior (volatile siderophile elements or VSE; P, As, Cu, Ag, Sb, Ga, Ge, Bi, Pb, Zn, Sn, Cd, In, and Tl) that could be used to evaluate whether the Moon was derived from the proto-Earth, and whether their depletion can be attributed to volatility or core formation. In this study, newly available core-mantle partitioning data are used, together with bulk Moon compositions, protolunar disk dynamics modelling to test the hypothesis that the Moon was derived from PUM-like material. At lunar core formation conditions, As, Sb, Ag, Ge, Bi, Sn are siderophile, whereas P, Cu, Ga, Pb, Zn, Cd, In and Tl are all weakly siderophile or lithophile. Most of the VSE can be explained by a combination of known processes – pre-cursor volatile depletion, melt-gas dynamics and equilibria in the protolunar disk, and core formation. Explaining this whole group of volatile elements may require a combination of mixing and separation of the newly formed Moon from remnant gas rich in the highest volatility VSEs. This large group of volatile elements informs a wide temperature range and offers a powerful test of melt-gas segregation mechanisms in the protolunar disk and lunar formation hypotheses.

Righter, K.↗

DOE OSTI2020

Materials Data on Cd2Sb2O7 by Materials Project

Cd2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six equivalent CdO8 hexagonal bipyramids and edges with six equivalent SbO6 octahedra. There are two shorter (2.26 Å) and six longer (2.61 Å) Cd–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Sb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Cd2+ atoms to form corner-sharing OCd4 tetrahedra.

36 MATERIALS SCIENCE↗

NASA NTRS2000

Visualizing the Impurity Depletion Zone Around Holoferritin Crystals Growing in Gel with Ferritin Dimers

Colorless transparent apoferritin (Mr = 450KDa) crystals have been grown from gel with Cd(2+) as precipitant in the presence of reddish brown-colored ferritin dimers (Mr = 900KDa). In agreement with our previous measurements, showing preferential trapping of dimers (distribution coefficient K = 4), the apoferritin crystals become strongly colored while the gel solution around them became nearly colorless. The depth of the depletion with respect to the colored dimer impurity allowed us to visualize the impurity depletion zone. Depletion with respect to impurity as compared to the crystallizing protein is discussed.

Chernov, A. A.↗

NASA NTRS2003

A 4 MPC X-Ray Filament Falling into the Cluster A85

We have completed a first paper confirming the ROSAT observation of a merging filamentary structure associated with the rich cluster A85. We detected a portion of the extended 4 Mpc filament first seen by the ROSAT PSPC. We confirm that there is an extended feature, aligned at the same position angle as the major axis of the central cD, the bright cluster galaxies, and nearby groups and clusters. We find that the X-ray emission from the filament is best described by thermal emission with a temperature of approx. 2 keV, which is significantly lower than the ambient cluster medium, but is significantly higher than anticipated for a gas in a weakly bound extended filament. It is not clear whether this is a filament of diffuse emission, a chain of several groups of galaxies, or stripped gas from the infalling south blob. In conclusion, the XMM-Newton observations confirmed that there really is a highly elongated filamentary like structure extending from the the merging south clump to the south east of Abell-85 along the direction defined by all the structures pointed out by Durret et al. (1998b). The fact that the spatial structure of the X-ray filament detected by XMM-Newton cannot be exactly superimposed to that obtained from ROSAT data shows that it is still difficult to determine exactly its nature. However, the X-ray spectrum from this structure is most likely thermal and its temperature is about 2.0 keV, consistent with that of groups. This value is notably cooler than that of the main cluster: the temperature map by Markevitch et al. (1998) shows the presence of gas at about 3-4 keV in the region at a distance from the cluster center at least as far as the northern part of the ellipse. So, we appear to be seeing cool gas as it enters the cluster core. Another possibility is that the filament is associated with the wake of cool stripped gas left behind by the south blob as it falls onto the cluster. In this case, the 'filament', whether it is diffuse or made of groups, would not really be a filament in the large scale structure formation sense. Besides X-ray observations with a much better signal to noise ratio, which probably will have to wait for the next generation of X-ray satellites, optical data can shed light on this question. With this purpose, we intend to perform wide field imaging in various bands to estimate galaxy photometric redshifts and determine how galaxies are distributed in the 'filament' area.

Forman, William↗

NASA NTRS2014

Core-Mantle Partitioning of Volatile Elements and the Origin of Volatile Elements in Earth and Moon

Depletions of siderophile elements in mantles have placed constraints on the conditions on core segregation and differentiation in bodies such as Earth, Earth's Moon, Mars, and asteroid 4 Vesta. Among the siderophile elements there are a sub-set that are also volatile (volatile siderophile elements or VSE; Ga, Ge, In, As, Sb, Sn, Bi, Zn, Cu, Cd), and thus can help to constrain the origin of volatile elements in these bodies, and in particular the Earth and Moon. One of the fundamental observations of the geochemistry of the Moon is the overall depletion of volatile elements relative to the Earth, but a satisfactory explanation has remained elusive. Hypotheses for Earth include addition during accretion and core formation and mobilized into the metallic core, multiple stage origin, or addition after the core formed. Any explanation for volatile elements in the Earth's mantle must also be linked to an explanation of these elements in the lunar mantle. New metal-silicate partitioning data will be applied to the origin of volatile elements in both the Earth and Moon, and will evaluate theories for exogenous versus endogenous origin of volatile elements.

Righter, K.↗

DOE OSTI2020

Materials Data on RbZrCdF7 by Materials Project

RbZrCdF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.03–3.36 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent CdF7 pentagonal bipyramids and edges with two equivalent CdF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.14 Å. Cd2+ is bonded to seven F1- atoms to form CdF7 pentagonal bipyramids that share corners with three equivalent ZrF7 pentagonal bipyramids and edges with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Cd–F bond distances ranging from 2.28–2.36 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Rb1+, one Zr4+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Zr4+, and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zr4+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Dual interfacial H-bonding-enhanced deep-blue hybrid copper–iodide LEDs

Solution-processed light-emitting diodes based on non-toxic copper–iodide hybrids are a compelling solution for efficient and stable deep-blue lighting, owing to their tunability, high photoluminescence efficiency and environmental sustainability. Here we present a hybrid copper–iodide that shows near-unity photoluminescence quantum yield (99.6%) with an emission wavelength of 449 nm and colour coordinates (0.147, 0.087), alongside its emission mechanism and charge transport characteristics. Here, we use the thin film of this hybrid as the sole active emissive layer to fabricate deep-blue light-emitting diodes and subsequently enhance the device performance through a dual interfacial hydrogen-bond passivation strategy. This synergetic surface modification approach, integrating a hydrogen-bond-acceptor self-assembled monolayer with an ultrathin polymethyl methacrylate capping layer, effectively passivates both heterojunctions of the copper–iodide hybrid emissive layer and optimizes charge injections. We achieve a maximum external quantum efficiency of 12.57%, a maximum luminance of 3,970.30 cd m −2 with colour coordinates (0.147, 0.091) and an excellent operational stability (half-lifetime) of 204 hours under ambient conditions. We further showcase a large-area device of 4 cm 2 that maintains high efficiency. Our findings reveal the potential of copper–iodide-based hybrid materials for applications in solid-state lighting and display technologies, offering a versatile strategy for enhancing device performances.

14 SOLAR ENERGY↗

NASA NTRS2002

NASA Space Mechanisms Handbook and Reference Guide Expanded Into CD-ROM Set

Several NASA missions suffered failures and anomalies due to problems in applying space mechanisms technology to specific projects. Research shows that engineers often lack either adequate knowledge of mechanism design or sufficient understanding of how mechanisms affect sensitive systems. The Space Mechanisms Project conducted a Lessons Learned study and published a Space Mechanisms Handbook to help space industry engineers avoid recurring design, qualification, and application problems. The Space Mechanisms Handbook written at the NASA Glenn Research Center details the state-of-the-art in space mechanisms design as of 1998. NASA's objective in developing this Space Mechanisms Handbook was to provide readily accessible information on such areas as space mechanisms design, mechanical component availability and use, testing and qualification of mechanical systems, and a listing of worldwide space mechanisms experts and testing facilities in the United States. This handbook has been expanded into a two-volume CD-ROM set in an Adobe Acrobat format. In addition to the handbook, the CD's include (1) the two volume Space Mechanisms Lessons Learned Study, (2) proceedings from all the NASA hosted Aerospace Mechanisms Symposia held through the year 2000, (3) the Space Materials Handbook, (4) the Lubrication Handbook for the Space Industry, (5) the Structural & Mechanical Systems Long-Life Assurance Design Guidelines, (6) the Space Environments and Effects Source-Book, (7) the Spacecraft Deployable Appendages manual, (8) the Fastener Design Manual, (9) A Manual for Pyrotechnic Design, Development and Qualification, (10) the Report on Alternative Devices to Pyrotechnics on Spacecraft, and (11) Gearing (a manual). In addition, numerous other papers on tribology and lubrication are included.This technical summary of the project provides information on how to obtain the handbook and related information.

Fusaro, Robert L.↗

DOE OSTI2020

Materials Data on TlCdCl3 by Materials Project

TlCdCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.57–2.75 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.28–3.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one Tl1+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlCdBr3 by Materials Project

CdTlBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six Br1- atoms to form edge-sharing CdBr6 octahedra. There are a spread of Cd–Br bond distances ranging from 2.72–2.88 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.42–3.63 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Cd2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3CdTe4 by Materials Project

Mn3CdTe4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, edges with four equivalent CdTe6 octahedra, and edges with eight MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–Te bond distances ranging from 2.95–2.99 Å. In the second Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four equivalent MnTe6 octahedra, and edges with twelve MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.86 Å) and four longer (2.95 Å) Mn–Te bond lengths. Cd2+ is bonded to six Te2- atoms to form CdTe6 octahedra that share corners with two equivalent MnTe6 octahedra, corners with four equivalent CdTe6 octahedra, edges with four equivalent CdTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.95 Å) and two longer (3.10 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing TeMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Te2- site, Te2- is bonded to six Mn2+ atoms to form TeMn6 octahedra that share corners with six TeMn6 octahedra and edges with twelve TeMn5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to two equivalent Mn2+ and four equivalent Cd2+ atoms to form TeMn2Cd4 octahedra that share corners with six TeMn6 octahedra and edges with twelve TeMn5Cd octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiCd4Ge5HO15 by Materials Project

LiCd4Ge5HO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.44 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.40 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.45 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one Ge4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cd2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Cd2+, and one Ge4+ atom to form distorted corner-sharing OLiCd2Ge tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cd2+, one Ge4+, and one H1+ atom. In the seventh O2- site, O2- is bonded to three Cd2+ and one Ge4+ atom to form distorted corner-sharing OCd3Ge tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded to three Cd2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCd3Ge tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cd3S3O20 by Materials Project

(CdSO4)3(O2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one CdSO4 framework. In the CdSO4 framework, there are six inequivalent Cd sites. In the first Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.21 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to four O atoms to form distorted CdO4 trigonal pyramids that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.17–2.22 Å. In the third Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. In the fourth Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. In the fifth Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.22 Å. In the sixth Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.23 Å. There are six inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four CdO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four CdO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twenty-first O site, O is bonded in a distorted linear geometry to one Cd and one S atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cd3S3O20 by Materials Project

(CdSO4)3(O2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen hydrogen peroxide molecules and one CdSO4 framework. In the CdSO4 framework, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.17 Å) and two longer (2.23 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CdHgS4 by Materials Project

HgCdS4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded in a 4-coordinate geometry to four equivalent S1- atoms. All Hg–S bond lengths are 2.63 Å. Cd2+ is bonded in a distorted square co-planar geometry to four equivalent S1- atoms. All Cd–S bond lengths are 2.63 Å. S1- is bonded in a 2-coordinate geometry to one Hg2+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg30CdCuO32 by Materials Project

Mg30CuCdO32 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 CuO6 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 2.06–2.16 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 a spread of Mg–O bond distances ranging from 2.04–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. 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 CuO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. 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 CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. 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 0–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. Cu2+ is bonded to six O2- atoms to form CuO6 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 (1.97 Å) and four longer (2.23 Å) Cu–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.24 Å) and two longer (2.29 Å) Cd–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form a mixture of corner and edge-sharing OMg5Cu 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 OMg5Cu 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 corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All O–Mg bond lengths are 2.17 Å. 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 0–2°. There are two shorter (2.12 Å) and two longer (2.14 Å) O–Mg bond lengths. 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 OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to four equivalent Mg2+, one Cu2+, and one Cd2+ atom to form OMg4CdCu octahedra that share corners with six OMg4CdCu octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4CdCu octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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