Materials Data on Rb2NaPdF6 by Materials Project

Abstract

Rb2NaPdF6 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 NaF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.05 Å) and eight longer (3.12 Å) Rb–F bond lengths. Na is bonded to six F atoms to form NaF6 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 two shorter (2.28 Å) and four longer (2.32 Å) Na–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent NaF6 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 (2.22 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 Na, and one Pd atom. In the second F site, F is bonded to four equivalent Rb, one Na, and one Pd atom to form a mixture of distorted corner and edge-sharing FRb4NaPd octahedra. The corner-sharing octahedra tilt angles range from 0–1°.