Materials Data on Na4H4PdPt by Materials Project

Abstract

Na4PtPdH4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five H1- atoms to form a mixture of edge and corner-sharing NaH5 square pyramids. There are one shorter (2.40 Å) and four longer (2.58 Å) Na–H bond lengths. In the second Na1+ site, Na1+ is bonded to five H1- atoms to form a mixture of distorted edge and corner-sharing NaH5 square pyramids. There are one shorter (2.42 Å) and four longer (2.58 Å) Na–H bond lengths. Pt2- is bonded in a linear geometry to two equivalent H1- atoms. Both Pt–H bond lengths are 1.67 Å. Pd2+ is bonded in a linear geometry to two equivalent H1- atoms. Both Pd–H bond lengths are 1.70 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five Na1+ and one Pt2- atom to form a mixture of edge and corner-sharing HNa5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second H1- site, H1- is bonded to five Na1+ and one Pd2+ atom to form HNa5Pd octahedra that share corners with five equivalent HNa5Pd octahedra and edges with eight HNa5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–6°.