Materials Data on Hg3SbAsS3 by Materials Project

Abstract

Hg3SbAsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one As3- and four S2- atoms. The Hg–As bond length is 2.57 Å. There are a spread of Hg–S bond distances ranging from 2.47–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to one As3- and four S2- atoms to form distorted corner-sharing HgAsS4 square pyramids. The Hg–As bond length is 2.55 Å. There are a spread of Hg–S bond distances ranging from 2.47–3.34 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to one As3- and one S2- atom. The Hg–As bond length is 2.54 Å. The Hg–S bond length is 2.45 Å. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.55 Å. As3- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to five Hg2+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Sb3+ atom.