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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrSiPt by Materials Project

ZrPtSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Zr–Si bond lengths are 3.07 Å. Pt2+ is bonded to four equivalent Si4- atoms to form corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.66 Å. Si4- is bonded in a 4-coordinate geometry to six equivalent Zr2+ and four equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiPt by Materials Project

ZrPtSi 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 PtSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent PtSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are three shorter (2.78 Å) and two longer (2.86 Å) Zr–Si bond lengths. Pt2+ is bonded to four equivalent Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent PtSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent PtSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Pt–Si bond distances ranging from 2.50–2.58 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗