Materials Data on SiPd2 by Materials Project

Abstract

Pd2Si crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten equivalent PdSi4 tetrahedra, corners with six equivalent PdSi5 trigonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and edges with six equivalent PdSi5 trigonal bipyramids. There are two shorter (2.43 Å) and two longer (2.47 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six equivalent PdSi4 tetrahedra, corners with ten equivalent PdSi5 trigonal bipyramids, edges with six equivalent PdSi4 tetrahedra, and edges with six equivalent PdSi5 trigonal bipyramids. There are one shorter (2.58 Å) and four longer (2.67 Å) Pd–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Pd2+ atoms.