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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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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Electrochemical Synthesis and Investigation of Stoichiometric, Phase-Pure CoSb 2 O 6 and MnSb 2 O 6 Electrodes for the Oxygen Evolution Reaction in Acidic Media

The electrochemical oxidation of water to oxygen gas is the primary counter reaction to the formation of hydrogen gas via water splitting. In acidic media, the only well-established and active oxygen evolution catalysts are expensive noble metal oxides such as IrO x and RuO x , necessitating the development of practical oxygen evolution catalysts that are stable in acidic media. In this study, we prepared stoichiometric, phase-pure CoSb 2 O 6 and MnSb 2 O 6 electrodes using electrochemical synthesis and investigated their ability to oxidize water in 0.5 M H 2 SO 4 (pH 0.3). In addition, their stabilities during the oxygen evolution reaction (OER) were carefully examined by comparing their morphologies, crystallinities, compositions, and surface compositions before and after the OER. The chlorine evolution reaction on CoSb 2 O 6 and MnSb 2 O 6 in acidic media was also examined so that their performances can be compared with previously reported non-stoichiometric CoSb 2 O 6 and MnSb 2 O 6 electrodes. The electrochemical properties and stabilities of stoichiometric, phase-pure CoSb 2 O 6 and MnSb 2 O 6 reported in this study can provide useful insights into the development and understanding of acid-stable, non-noble metal oxide-based OER catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on CoSb by Materials Project

CoSb is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Sb2- atoms to form a mixture of corner, edge, and face-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–Sb bond lengths are 2.59 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSbS by Materials Project

CoSbS is Hausmannite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form CoSb3S3 octahedra that share corners with eight equivalent CoSb3S3 octahedra, corners with three equivalent SbCo3S tetrahedra, corners with three equivalent SCo3Sb tetrahedra, and edges with two equivalent CoSb3S3 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.49 Å) and two longer (2.50 Å) Co–Sb bond lengths. There are one shorter (2.28 Å) and two longer (2.35 Å) Co–S bond lengths. Sb1- is bonded to three equivalent Co3+ and one S2- atom to form SbCo3S tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SbCo3S tetrahedra, corners with seven equivalent SCo3Sb tetrahedra, and an edgeedge with one SCo3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. The Sb–S bond length is 2.58 Å. S2- is bonded to three equivalent Co3+ and one Sb1- atom to form SCo3Sb tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SCo3Sb tetrahedra, corners with seven equivalent SbCo3S tetrahedra, and an edgeedge with one SbCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 72–82°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSbS by Materials Project

CoSbS is Hausmannite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form distorted CoSb3S3 octahedra that share corners with ten equivalent CoSb3S3 octahedra, corners with three equivalent SbCo3S tetrahedra, corners with three equivalent SCo3Sb tetrahedra, and an edgeedge with one CoSb3S3 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Co–Sb bond distances ranging from 2.53–2.57 Å. There are a spread of Co–S bond distances ranging from 2.28–2.31 Å. Sb1- is bonded to three equivalent Co3+ and one S2- atom to form distorted SbCo3S tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SbCo3S tetrahedra, and corners with nine equivalent SCo3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 73–82°. The Sb–S bond length is 2.55 Å. S2- is bonded to three equivalent Co3+ and one Sb1- atom to form distorted SCo3Sb tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with four equivalent SCo3Sb tetrahedra, corners with nine equivalent SbCo3S tetrahedra, and an edgeedge with one SCo3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 77–79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSb(PO4)2 by Materials Project

CoSb(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with four equivalent SbO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Co–O bond distances ranging from 1.99–2.26 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent CoO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.12–2.21 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 a cornercorner with one SbO6 octahedra, corners with three equivalent CoO6 pentagonal pyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZr(CoSb)2 by Materials Project

HfZr(CoSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are one shorter (2.76 Å) and three longer (2.80 Å) Hf–Co bond lengths. There are one shorter (2.78 Å) and three longer (2.79 Å) Hf–Sb bond lengths. Zr is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are three shorter (2.81 Å) and one longer (2.82 Å) Zr–Co bond lengths. All Zr–Sb bond lengths are 2.82 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to one Hf and three equivalent Zr atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent SbHfZr3 tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. In the second Co site, Co is bonded to three equivalent Hf and one Zr atom to form distorted CoHf3Zr tetrahedra that share corners with four equivalent SbHf3Zr tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three equivalent Hf and one Zr atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent CoHf3Zr tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra. In the second Sb site, Sb is bonded to one Hf and three equivalent Zr atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent CoHfZr3 tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSbS by Materials Project

CoSbS is Ilmenite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form distorted CoSb3S3 octahedra that share corners with ten equivalent CoSb3S3 octahedra, corners with three equivalent SbCo3S tetrahedra, corners with three equivalent SCo3Sb tetrahedra, and an edgeedge with one CoSb3S3 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Co–Sb bond distances ranging from 2.52–2.56 Å. There are a spread of Co–S bond distances ranging from 2.28–2.36 Å. Sb1- is bonded to three equivalent Co3+ and one S2- atom to form distorted SbCo3S tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with four equivalent SbCo3S tetrahedra, corners with nine equivalent SCo3Sb tetrahedra, and an edgeedge with one SbCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 74–87°. The Sb–S bond length is 2.55 Å. S2- is bonded to three equivalent Co3+ and one Sb1- atom to form distorted SCo3Sb tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SCo3Sb tetrahedra, and corners with nine equivalent SbCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 68–82°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSbS by Materials Project

CoSbS is Hausmannite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form distorted CoSb3S3 octahedra that share corners with twelve equivalent CoSb3S3 octahedra, corners with three equivalent SbCo3S tetrahedra, and corners with three equivalent SCo3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Co–Sb bond lengths are 2.53 Å. All Co–S bond lengths are 2.33 Å. Sb1- is bonded to three equivalent Co3+ and one S2- atom to form distorted SbCo3S tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SbCo3S tetrahedra, and corners with nine equivalent SCo3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Sb–S bond length is 2.53 Å. S2- is bonded to three equivalent Co3+ and one Sb1- atom to form distorted SCo3Sb trigonal pyramids that share corners with three equivalent CoSb3S3 octahedra, corners with nine equivalent SbCo3S tetrahedra, and corners with six equivalent SCo3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evolution of magnetic field induced ordering in the layered quantum Heisenberg triangular-lattice antiferromagnet Ba 3 CoSb 2 O 9

Quantum fluctuations in the effective spin-12 layered triangular-lattice quantum Heisenberg antiferromagnet Ba 3 CoSb 2 O 9 lift the classical degeneracy of the antiferromagnetic ground state in magnetic field, producing a series of novel spin structures for magnetic fields applied within the crystallographic ab plane, including a celebrated collinear “up-up-down” spin ordering with magnetization equal to 1/3 of the saturation magnetization over an extended field range. Theoretically unresolved, however, are the effects of interlayer antiferromagnetic coupling and transverse magnetic fields on the ground states of this system. Additional magnetic field induced phase transitions are theoretically expected and in some cases have been experimentally observed, but details regarding their number, location, and physical character appear inconsistent with the predictions of existing models. Conversely, an absence of experimental measurements as a function of magnetic-field orientation has left other key predictions of these models untested. To address these issues, in this study we have used specific heat, neutron diffraction, thermal conductivity, and magnetic torque measurements to map out the phase diagram as a function of magnetic field intensity and orientation relative to the crystallographic ab plane. For H||ab, we have discovered an additional magnetic field induced phase transition at low temperature and an unexpected tetracritical point in the high-field phase diagram, which coupled with the apparent second-order nature of the phase transitions eliminates several theoretically proposed spin structures for the high-field phases. Our calorimetric measurements as a function of magnetic field orientation are in general agreement with theory for field-orientation angles close to plane parallel (H||a) but diverge at angles near plane perpendicular; a predicted convergence of two phase boundaries at finite angle and a corresponding change in the order of the field induced phase transition are not observed experimentally. Our results emphasize the role of interlayer coupling in selecting and stabilizing field induced phases, provide guidance on the nature of the magnetic order in each phase, and reveal the need for new physics to account for the nature of magnetic ordering in this archetypal two-dimensional spin-12 triangular-lattice quantum Heisenberg antiferromagnet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ingredients for enhanced thermoelectric power at cryotemperatures in the correlated semiconductor CoSbS revealed by its optical response

The semiconducting CoSbS is well-known for its thermoelectric performance at high-temperatures but it is also of interest because of its colossal low-temperature thermopower. Here, we address the temperature dependence of its optical response over a broad spectral range, from which we reveal several ingredients determining the thermoelectric properties at cryo-temperatures. Furthermore, we discover co- herent phonon modes and with the additional support of scanning transmission electron microscopy investigations we provide evidences for in-gap impurity states driving the formation of correlated electrons in the valence band. Their implications, with respect to the high thermoelectric power at low temperatures, are discussed within the framework of the phonon-drag transport of low-mobility heavy quasiparticles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on CoSb(PO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSb(PO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSb(PO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSb(PO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSb(PO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSb(PO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2022

Non-magnetic ion site disorder effects on the quantum magnetism of a spin-1/2 equilateral triangular lattice antiferromagnet

Here, with the motivation to study how non-magnetic ion site disorder affects the quantum magnetism of Ba 3 CoSb 2 O 9 , a spin-1/2 equilateral triangular lattice antiferromagnet, we performed DC and AC susceptibility, specific heat, elastic and inelastic neutron scattering measurements on single crystalline samples of Ba 2.87 Sr 0.13 CoSb 2 O 9 with Sr doping on non-magnetic Ba 2+ ion sites. The results show that Ba 2.87 Sr 0.13 CoSb 2 O 9 exhibits (i) a two-step magnetic transition at 2.7 K and 3.3 K, respectively; (ii) a possible canted 120 degree spin structure at zero field with reduced ordered moment as 1.24 μ B /Co; (iii) a series of spin state transitions for both H∥ab-plane and H∥c-axis. For H∥ab-plane, the magnetization plateau feature related to the up–up–down phase is significantly suppressed; (iv) an inelastic neutron scattering spectrum with only one gapped mode at zero field, which splits to one gapless and one gapped mode at 9 T. All these features are distinctly different from those observed for the parent compound Ba 3 CoSb 2 O 9 , which demonstrates that the non-magnetic ion site disorder (the Sr doping) plays a complex role on the magnetic properties beyond the conventionally expected randomization of the exchange interactions. We propose the additional effects including the enhancement of quantum spin fluctuations and introduction of a possible spatial anisotropy through the local structural distortions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗