Materials Data on Cu2Hg2SF6 by Materials Project

Abstract

Hg2Cu2F6S crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and edges with six equivalent HgS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. All Cu–F bond lengths are 2.07 Å. Hg2+ is bonded to two equivalent S2- and six equivalent F1- atoms to form HgS2F6 hexagonal bipyramids that share edges with six equivalent HgS2F6 hexagonal bipyramids and edges with six equivalent CuF6 octahedra. Both Hg–S bond lengths are 2.36 Å. All Hg–F bond lengths are 2.77 Å. S2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SHg4 tetrahedra. F1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and two equivalent Hg2+ atoms.