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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2PdF4 by Materials Project

K2PdF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.11 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPd2F5 by Materials Project

KPd2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.78–2.98 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six F1- atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Pd–F bond distances ranging from 2.19–2.22 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Pd–F bond lengths are 2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Pd2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Pd2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdF6 by Materials Project

K2PdF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent PdF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of K–F bond distances ranging from 2.97–3.01 Å. Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Pd–F bond lengths are 1.96 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pd4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPdF3 by Materials Project

KPdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent PdF6 octahedra. All K–F bond lengths are 3.05 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 KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.15 Å. F1- is bonded to four equivalent K1+ and two equivalent Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing FK4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗