Materials Data on K2Hg3S4 by Materials Project

Abstract

K2Hg3S4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with four equivalent HgS4 tetrahedra, edges with six equivalent KS6 octahedra, and an edgeedge with one HgS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.29–3.42 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with eight equivalent KS6 octahedra and edges with two equivalent KS6 octahedra. The corner-sharing octahedra tilt angles range from 27–87°. There are two shorter (2.62 Å) and two longer (2.64 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.40–3.22 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three Hg2+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+ and three Hg2+ atoms to form a mixture of distorted edge and corner-sharing SK3Hg3 octahedra. The corner-sharing octahedra tilt angles range from 4–69°.