Materials Data on ThSiPt by Materials Project

Abstract

ThPtSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Th is bonded to six Pt and six equivalent Si atoms to form a mixture of edge and face-sharing ThSi6Pt6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.21 Å) Th–Pt bond lengths. There are four shorter (3.18 Å) and two longer (3.26 Å) Th–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.42 Å) and one longer (2.47 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.42 Å) and one longer (2.47 Å) Pt–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Th and three Pt atoms.