Materials Data on AgHgAsS3 by Materials Project

Abstract

AgHgAsS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.88 Å. Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.52–2.79 Å. As3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, one Hg2+, and one As3+ atom to form corner-sharing SAg2HgAs tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two equivalent Hg2+, and one As3+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Hg2+, and one As3+ atom.