Materials Data on TiSiPd by Materials Project

Abstract

PdTiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti2+ is bonded to five equivalent Si4- atoms to form distorted TiSi5 trigonal bipyramids that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with six equivalent PdSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.65–2.76 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.43–2.54 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ti2+ and four equivalent Pd2+ atoms.