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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrSiPd by Materials Project

ZrPdSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr2+ is bonded in a 10-coordinate geometry to four equivalent Pd2+ and six equivalent Si4- atoms. All Zr–Pd bond lengths are 2.65 Å. All Zr–Si bond lengths are 3.06 Å. Pd2+ is bonded in a distorted body-centered cubic geometry to four equivalent Zr2+ and four equivalent Si4- atoms. All Pd–Si bond lengths are 2.65 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Zr2+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiPd by Materials Project

ZrPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent PdSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.78–2.85 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 ZrSi5 trigonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.49–2.58 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗