Materials Data on K2H4Pd by Materials Project

Abstract

K2PdH4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent H1- atoms. All K–H bond lengths are 2.87 Å. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent H1- atoms. All K–H bond lengths are 2.87 Å. In the third K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent H1- atoms. All K–H bond lengths are 2.87 Å. In the fourth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent H1- atoms. All K–H bond lengths are 2.87 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.66 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.66 Å. H1- is bonded to four K1+ and one Pd2+ atom to form a mixture of face, edge, and corner-sharing HK4Pd square pyramids.