DOE OSTI2020
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.