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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2CoF6 by Materials Project

Cs2CoF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent CoF6 octahedra. All Cs–F bond lengths are 3.23 Å. Co4+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Co–F bond lengths are 1.82 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3CoF6 by Materials Project

Cs3CoF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent CoF6 octahedra. All Cs–F bond lengths are 3.41 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.84 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.95 Å. F1- is bonded in a 2-coordinate geometry to five Cs1+ and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7Co4F15 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 Cs4Co3F10 by Materials Project

Cs4Co3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.95–3.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.61 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form face-sharing CoF6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form a mixture of corner and face-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–F bond distances ranging from 1.97–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the second F1- site, F1- is bonded in a 6-coordinate geometry to four Cs1+ and two Co2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Co2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to four Cs1+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCoF3 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↗