Materials Data on TaHg3F6 by Materials Project

Abstract

TaHg3F6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with twelve HgHg6F6 cuboctahedra and faces with two equivalent HgHg6F6 cuboctahedra. All Ta–F bond lengths are 1.93 Å. There are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded to six Hg1+ and six equivalent F1- atoms to form distorted HgHg6F6 cuboctahedra that share corners with six HgHg6F6 cuboctahedra, corners with six equivalent TaF6 octahedra, edges with six equivalent HgHg6F6 cuboctahedra, and faces with six HgHg6F6 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Hg–Hg bond lengths are 3.06 Å. All Hg–F bond lengths are 3.29 Å. In the second Hg1+ site, Hg1+ is bonded to six Hg1+ and six equivalent F1- atoms to form distorted HgHg6F6 cuboctahedra that share corners with six HgHg6F6 cuboctahedra, corners with six equivalent TaF6 octahedra, edges with six equivalent HgHg6F6 cuboctahedra, and faces with six HgHg6F6 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Hg–Hg bond lengths are 3.06 Å. All Hg–F bond lengths are 3.29 Å. In the third Hg1+ site, Hg1+ is bonded to six Hg1+ and six equivalent F1- atoms to form distorted HgHg6F6 cuboctahedra that share corners with six HgHg6F6 cuboctahedra, edges with six equivalent HgHg6F6 cuboctahedra, faces with six HgHg6F6 cuboctahedra, and faces with two equivalent TaF6 octahedra. All Hg–F bond lengths are 3.11 Å. F1- is bonded in a single-bond geometry to one Ta3+ and three Hg1+ atoms.