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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr(SiPt)2 by Materials Project

Pr(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms. All Pr–Pt bond lengths are 3.28 Å. Pt2- is bonded in a 4-coordinate geometry to four equivalent Pr4+ and four equivalent Si atoms. All Pt–Si bond lengths are 2.49 Å. Si is bonded in a 5-coordinate geometry to four equivalent Pt2- and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSiPt by Materials Project

PrPtSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Pt and six equivalent Si atoms to form a mixture of edge and face-sharing PrSi6Pt6 cuboctahedra. There are two shorter (3.17 Å) and four longer (3.26 Å) Pr–Pt bond lengths. There are four shorter (3.22 Å) and two longer (3.25 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded to six equivalent Pt and six equivalent Si atoms to form a mixture of edge and face-sharing PrSi6Pt6 cuboctahedra. There are two shorter (3.17 Å) and four longer (3.26 Å) Pr–Pt bond lengths. There are four shorter (3.22 Å) and two longer (3.25 Å) Pr–Si bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the third Pt site, Pt is bonded in a 3-coordinate geometry to six Pr and three equivalent Si atoms. Both Pt–Pr bond lengths are 3.17 Å. There are two shorter (2.43 Å) and one longer (2.44 Å) Pt–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Pr and three Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Si11Pt23 by Materials Project

Pr3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr+3.33+ is bonded to eight equivalent Pt2- atoms to form distorted corner-sharing PrPt8 cuboctahedra. All Pr–Pt bond lengths are 3.17 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted square co-planar geometry to four equivalent Si+3.27+ atoms. All Pt–Si bond lengths are 2.59 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Pr+3.33+ and three Si+3.27+ atoms. There are a spread of Pt–Si bond distances ranging from 2.45–2.47 Å. In the third Pt2- site, Pt2- is bonded to four Si+3.27+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt2- site, Pt2- is bonded to four Si+3.27+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.52 Å. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.

36 MATERIALS SCIENCE↗