Materials Data on Cs3PdF5 by Materials Project

Abstract

Cs3PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.19 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.40 Å) and eight longer (3.46 Å) Cs–F bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Pd2+ atom.