Materials Data on KHgSbS3 by Materials Project

Abstract

KHgSbS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of K–S bond distances ranging from 3.16–3.47 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.54 Å) and two longer (2.76 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.85 Å) Hg–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.48 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent K1+, one Hg2+, and one Sb3+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one Hg2+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK3HgSb trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two Hg2+, and one Sb3+ atom.