Materials Data on SiNiPd by Materials Project

Abstract

PdNiSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six equivalent NiSi4 tetrahedra, corners with ten equivalent PdSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent PdSi5 trigonal bipyramids. There are one shorter (2.45 Å) and four longer (2.56 Å) Pd–Si bond lengths. Ni2+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with ten equivalent NiSi4 tetrahedra, corners with six equivalent PdSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent PdSi5 trigonal bipyramids. All Ni–Si bond lengths are 2.33 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pd2+ and three equivalent Ni2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Pd2+ and six equivalent Ni2+ atoms.