Materials Data on TlHg6S4Br5 by Materials Project

Abstract

Hg6TlS4Br5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of distorted corner, edge, and face-sharing HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Br bond distances ranging from 3.12–3.55 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.91–3.43 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.54 Å) and four longer (3.68 Å) Tl–Br bond lengths. S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to four Hg2+ and two equivalent Tl1+ atoms.