Materials Data on TlHg(AsS2)3 by Materials Project
HgTl(AsS2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.45–3.54 Å. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.89 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.35 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.37 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+, one Tl1+, and one As3+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Hg2+ and two As3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Hg2+, two equivalent Tl1+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two As3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms.