Materials Data on CsRb2PdF5 by Materials Project

Abstract

CsRb2PdF5 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 (3.27 Å) and eight longer (3.35 Å) Cs–F bond lengths. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.04 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 Rb1+, and one Pd2+ atom. In the second F1- site, F1- is bonded to two equivalent Cs1+ and four equivalent Rb1+ atoms to form corner-sharing FCs2Rb4 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.