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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KCd(NO2)3 by Materials Project

KCd(NO2)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.43 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.65 Å) Cd–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cd2+, and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cd2+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd(BO2)3 by Materials Project

KCd(BO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.40 Å. Cd2+ is bonded to five O2- atoms to form edge-sharing CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.19–2.43 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Cd2+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cd2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd(CO2)3 by Materials Project

KCd(CO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.94 Å. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.40 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cd2+, and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd(PO3)3 by Materials Project

KCd(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent CdO6 octahedra. All K–O bond lengths are 2.85 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent KO6 octahedra. All Cd–O bond lengths are 2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent CdO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd(NO2)3 by Materials Project

K(NO2)3Cd crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one cadmium molecule and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded to twelve equivalent O2- atoms to form edge-sharing KO12 cuboctahedra. All K–O bond lengths are 3.46 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a single-bond geometry to two equivalent K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bridging Experiment and Theory to Reveal Compounds in K–Zn(Cd)–Bi Systems

This study investigates the facile hydride synthesis method guided by theoretical predictions to explore the K–T–Bi (T = Zn, Cd) phase spaces. Using an adaptive genetic algorithm (AGA) and density functional theory (DFT), candidate compositions are identified for experimental validation via a facile hydrides route, permitting experimental screening of K–Zn–Bi and “empty” K–Cd–Bi systems. The previously reported KZnBi and KZn 2 Bi 2 are synthesized alongside newly discovered KCdBi and KCd 2 Bi 2 . While the AGA and DFT predict the stability of these compounds, structural predictions align with the experiment only for KZnBi and KZn 2 Bi 2 . Single-crystal X-ray structure refinements confirm that KZnBi and KZn 2 Bi 2 adopt the hexagonal ZrBeSi- and tetragonal ThCr 2 Si 2 -structure types, respectively. KCdBi has tetragonal PbClF-structure type and KCd 2 Bi 2 belongs to the ThCr 2 Si 2 -structure type. A trend based on the ratio of the metal ionic radii allows to rationalize variation in the structure types within the ATBi family (A = Li–Cs), correctly identifying KCdBi as isostructural to NaZnBi. Thermal stability studied by high-temperature powder X-ray diffraction reveals that Zn-containing compounds melt at higher temperatures (821 K for KZn 2 Bi 2 ) than Cd-containing KCd 2 Bi 2 (635 K). This study highlights the efficacy of combining rapid synthesis techniques with predictive modeling, though structural predictions show some limitations in accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Data and scripts associated with “Point-scale organic-matter decomposition in streambeds is weakly associated with reach-scale respiration”

This data package is associated with “Point-scale organic-matter decomposition in streambeds is weakly associated with reach-scale respiration” published in EGU Biogeosciences (Stegen et al., 2026; https://doi.org/10.5194/bg-23-3981-2026). It contains cotton strip decomposition rates (Kcd and Kdd) collected across the Yakima River Basin (YRB), Washington, USA. These data were collected to support a broader study examining the drivers of spatial variability in sediment respiration rates in the Yakima River Basin. Associated data used in analysis, metadata, and field protocols can be accessed at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1923689, https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1969566, and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1987520. This data package is associated with the repository found at https://github.com/river-corridors-sfa/rcsfa-ST-2B-SSS-cotton-strip. A preliminary version of this data package was published in December 2025 at the time of manuscript submission. It was updated in June 2026, at the time of manuscript acceptance, to include additional metadata (this readme, data dictionary, and file level metadata). The data did not change. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. In addition to a readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes all column/row headers and variable definitions. This data package consists of (1) readme; (2) data dictionary (dd); (3) file level metadata (flmd); and (4) four folders: (1) R-scripts; (2) figures; (3) outputs from the scripts; and (4) published data. The published data folder contains a readme directing the user to download data in order to run the R-scripts. All files are .csv, .pdf, .R, .Rmd, and .txt. We acknowledge the Yakama Nation as owners and caretakers of the lands where we collected these data. We thank the Confederated Tribes and Bands of the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗