Materials Data on NiAsPd by Materials Project

Abstract

PdNiAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pd2+ is bonded to five As3- atoms to form distorted PdAs5 square pyramids that share corners with ten equivalent PdAs5 square pyramids, corners with six equivalent NiAs4 tetrahedra, edges with six equivalent PdAs5 square pyramids, and edges with six equivalent NiAs4 tetrahedra. There are one shorter (2.53 Å) and four longer (2.67 Å) Pd–As bond lengths. Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six equivalent PdAs5 square pyramids, corners with ten equivalent NiAs4 tetrahedra, edges with six equivalent PdAs5 square pyramids, and edges with two equivalent NiAs4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.46 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted trigonal planar geometry to six equivalent Pd2+ and three equivalent Ni1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Pd2+ and six equivalent Ni1+ atoms.