Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cs-F-Pd”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2PdF6 by Materials Project

Cs2PdF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent PdF6 octahedra. All Cs–F bond lengths are 3.28 Å. Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Pd–F bond lengths are 1.96 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPd2F5 by Materials Project

CsPd2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.06–3.37 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.01 Å. In the second Pd2+ site, Pd2+ is bonded to six F1- atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.20 Å) and two longer (2.21 Å) Pd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Pd2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3PdF5 by Materials Project

Cs3PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.19 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.40 Å) and eight longer (3.46 Å) Cs–F bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPdF3 by Materials Project

CsPdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent PdF6 octahedra. All Cs–F bond lengths are 3.12 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.21 Å. F1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing FCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3PdF6 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↗