Materials Data on Tl2Hg3Se4 by Materials Project

Hg3Tl2Se4 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 Se2- atoms. There are two shorter (2.74 Å) and two longer (2.76 Å) Hg–Se bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.53–3.30 Å. Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms.