Materials Data on Tl2Hg3S4 by Materials Project

Hg3Tl2S4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.62 Å) and two longer (2.65 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 2.38–3.31 Å. Tl1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.98–3.82 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Hg2+ and three equivalent Tl1+ atoms.