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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiSiPd by Materials Project

PdTiSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti2+ is bonded to four equivalent Pd2+ and six equivalent Si4- atoms to form a mixture of distorted corner and face-sharing TiSi6Pd4 tetrahedra. All Ti–Pd bond lengths are 2.55 Å. All Ti–Si bond lengths are 2.94 Å. Pd2+ is bonded in a body-centered cubic geometry to four equivalent Ti2+ and four equivalent Si4- atoms. All Pd–Si bond lengths are 2.55 Å. Si4- is bonded in a 4-coordinate geometry to six equivalent Ti2+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSiPd by Materials Project

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.

36 MATERIALS SCIENCE↗