Materials Data on ThPt2 by Materials Project

Abstract

ThPt2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Th–Pt bond distances ranging from 2.98–3.09 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to four equivalent Th4+ and eight Pt2- atoms to form distorted PtTh4Pt8 cuboctahedra that share corners with four equivalent PtTh4Pt8 cuboctahedra, corners with four equivalent PtTh5Pt4 square pyramids, edges with eight equivalent PtTh5Pt4 square pyramids, faces with eight equivalent PtTh4Pt8 cuboctahedra, and faces with four equivalent PtTh5Pt4 square pyramids. There are four shorter (2.89 Å) and four longer (2.97 Å) Pt–Pt bond lengths. In the second Pt2- site, Pt2- is bonded to five equivalent Th4+ and four equivalent Pt2- atoms to form distorted PtTh5Pt4 square pyramids that share corners with four equivalent PtTh4Pt8 cuboctahedra, corners with eight equivalent PtTh5Pt4 square pyramids, edges with eight equivalent PtTh4Pt8 cuboctahedra, edges with four equivalent PtTh5Pt4 square pyramids, faces with four equivalent PtTh4Pt8 cuboctahedra, and faces with five equivalent PtTh5Pt4 square pyramids.