Materials Data on ThPt3 by Materials Project

Abstract

ThPt3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve Pt atoms to form ThPt12 cuboctahedra that share corners with six equivalent ThPt12 cuboctahedra, corners with twelve PtTh4Pt8 cuboctahedra, edges with eighteen PtTh4Pt8 cuboctahedra, faces with eight equivalent ThPt12 cuboctahedra, and faces with twelve PtTh4Pt8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.08 Å) Th–Pt bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Th and eight Pt atoms to form distorted PtTh4Pt8 cuboctahedra that share corners with four equivalent ThPt12 cuboctahedra, corners with fourteen PtTh4Pt8 cuboctahedra, edges with six equivalent ThPt12 cuboctahedra, edges with twelve PtTh4Pt8 cuboctahedra, faces with four equivalent ThPt12 cuboctahedra, and faces with sixteen PtTh4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.85–3.08 Å. In the second Pt site, Pt is bonded to four equivalent Th and eight Pt atoms to form distorted PtTh4Pt8 cuboctahedra that share corners with four equivalent ThPt12 cuboctahedra, corners with fourteen PtTh4Pt8 cuboctahedra, edges with six equivalent ThPt12 cuboctahedra, edges with twelve PtTh4Pt8 cuboctahedra, faces with four equivalent ThPt12 cuboctahedra, and faces with sixteen PtTh4Pt8 cuboctahedra. All Pt–Pt bond lengths are 3.00 Å. In the third Pt site, Pt is bonded to four equivalent Th and eight Pt atoms to form distorted PtTh4Pt8 cuboctahedra that share corners with four equivalent ThPt12 cuboctahedra, corners with fourteen PtTh4Pt8 cuboctahedra, edges with six equivalent ThPt12 cuboctahedra, edges with twelve PtTh4Pt8 cuboctahedra, faces with four equivalent ThPt12 cuboctahedra, and faces with sixteen PtTh4Pt8 cuboctahedra.