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Results for “F-K-Pd-Rb”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2RbPdF5 by Materials Project

RbK2PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.18 Å) and eight longer (3.19 Å) Rb–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 2.64–2.91 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 Rb1+, three equivalent K1+, and one Pd2+ atom. In the second F1- site, F1- is bonded to two equivalent Rb1+ and four equivalent K1+ atoms to form corner-sharing FK4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on KRb2PdF6 by Materials Project

Rb2KPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve F atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.20 Å) and eight longer (3.28 Å) Rb–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 RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.52 Å) and two longer (2.53 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 RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.21 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 Rb, one K, and one Pd atom. In the second F site, F is bonded to four equivalent Rb, one K, and one Pd atom to form a mixture of distorted edge and corner-sharing FKRb4Pd octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb2PdF6 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↗