DOI: 10.17188/1699832
title: Materials Data on HgPt4 by Materials Project

description: Pt4Hg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Pt+0.50- sites. In the first Pt+0.50- site, Pt+0.50- is bonded to nine Pt+0.50- and three equivalent Hg2+ atoms to form PtHg3Pt9 cuboctahedra that share corners with twelve PtHg3Pt9 cuboctahedra, edges with six equivalent HgHg6Pt6 cuboctahedra, edges with eighteen PtHg3Pt9 cuboctahedra, faces with six equivalent HgHg6Pt6 cuboctahedra, and faces with twelve PtHg3Pt9 cuboctahedra. There are three shorter (2.78 Å) and six longer (2.91 Å) Pt–Pt bond lengths. All Pt–Hg bond lengths are 2.92 Å. In the second Pt+0.50- site, Pt+0.50- is bonded to twelve Pt+0.50- atoms to form PtPt12 cuboctahedra that share corners with three equivalent HgHg6Pt6 cuboctahedra, corners with nine PtHg3Pt9 cuboctahedra, edges with three equivalent HgHg6Pt6 cuboctahedra, edges with twenty-one PtHg3Pt9 cuboctahedra, and faces with eighteen PtHg3Pt9 cuboctahedra. There are three shorter (2.76 Å) and six longer (2.91 Å) Pt–Pt bond lengths. In the third Pt+0.50- site, Pt+0.50- is bonded to twelve Pt+0.50- atoms to form PtPt12 cuboctahedra that share corners with three equivalent HgHg6Pt6 cuboctahedra, corners with nine PtHg3Pt9 cuboctahedra, edges with three equivalent HgHg6Pt6 cuboctahedra, edges with twenty-one PtHg3Pt9 cuboctahedra, and faces with eighteen PtHg3Pt9 cuboctahedra. There are three shorter (2.78 Å) and six longer (2.91 Å) Pt–Pt bond lengths. In the fourth Pt+0.50- site, Pt+0.50- is bonded to twelve Pt+0.50- atoms to form PtPt12 cuboctahedra that share corners with three equivalent HgHg6Pt6 cuboctahedra, corners with nine PtPt12 cuboctahedra, edges with three equivalent HgHg6Pt6 cuboctahedra, edges with twenty-one PtPt12 cuboctahedra, and faces with eighteen PtPt12 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.76–2.91 Å. In the fifth Pt+0.50- site, Pt+0.50- is bonded to twelve Pt+0.50- atoms to form PtPt12 cuboctahedra that share corners with three equivalent HgHg6Pt6 cuboctahedra, corners with nine PtPt12 cuboctahedra, edges with three equivalent HgHg6Pt6 cuboctahedra, edges with twenty-one PtPt12 cuboctahedra, and faces with eighteen PtPt12 cuboctahedra. There are three shorter (2.78 Å) and six longer (2.91 Å) Pt–Pt bond lengths. In the sixth Pt+0.50- site, Pt+0.50- is bonded to twelve Pt+0.50- atoms to form PtPt12 cuboctahedra that share corners with three equivalent HgHg6Pt6 cuboctahedra, corners with nine PtHg3Pt9 cuboctahedra, edges with three equivalent HgHg6Pt6 cuboctahedra, edges with twenty-one PtPt12 cuboctahedra, and faces with eighteen PtPt12 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.76–2.91 Å. Hg2+ is bonded to six equivalent Pt+0.50- and six equivalent Hg2+ atoms to form HgHg6Pt6 cuboctahedra that share corners with six PtPt12 cuboctahedra, corners with six equivalent HgHg6Pt6 cuboctahedra, edges with six equivalent HgHg6Pt6 cuboctahedra, edges with eighteen PtPt12 cuboctahedra, faces with six equivalent HgHg6Pt6 cuboctahedra, and faces with twelve equivalent PtHg3Pt9 cuboctahedra. All Hg–Hg bond lengths are 2.91 Å.