Materials Data on Hg3As8(S4Br3)2 by Materials Project

Abstract

(HgBr2)2HgAs8(S4Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four mercuric bromide molecules and two HgAs8(S4Br)2 clusters. In each HgAs8(S4Br)2 cluster, Hg2+ is bonded in a distorted linear geometry to four S2- and two equivalent Br1- atoms. There are two shorter (3.29 Å) and two longer (3.35 Å) Hg–S bond lengths. Both Hg–Br bond lengths are 2.50 Å. There are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.27 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and two As2+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and two As2+ atoms. Br1- is bonded in a single-bond geometry to one Hg2+ atom.