Materials Data on K3H5Pd by Materials Project

Abstract

K3PdH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.94 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of K–H bond distances ranging from 2.71–2.87 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.66 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent K1+ and one Pd2+ atom.