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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsK2PdF5 by Materials Project

CsK2PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.18 Å) and eight longer (3.27 Å) Cs–F bond lengths. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.92 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 1.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, three equivalent K1+, and one Pd2+ atom. In the second F1- site, F1- is bonded to two equivalent Cs1+ and four equivalent K1+ atoms to form corner-sharing FCs2K4 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KPdF6 by Materials Project

Cs2KPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.25 Å) and eight longer (3.34 Å) Cs–F bond lengths. K is bonded to six F atoms to form KF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.58 Å) and four longer (2.59 Å) K–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.23 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs, one K, and one Pd atom. In the second F site, F is bonded to four equivalent Cs, one K, and one Pd atom to form a mixture of distorted edge and corner-sharing FCs4KPd octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK2PdF6 by Materials Project

(K)2CsPdF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsPdF6 framework. In the CsPdF6 framework, Cs is bonded to six equivalent F atoms to form CsF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.73 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.06 Å. F is bonded in a linear geometry to one Cs and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KPdF6 by Materials Project

Cs2KPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent PdF6 octahedra. All Cs–F bond lengths are 3.31 Å. K is bonded to six equivalent F atoms to form KF6 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 K–F bond lengths are 2.59 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.07 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one K, and one Pd atom.

36 MATERIALS SCIENCE↗