Materials Data on HgAs4(S2I)2 by Materials Project
HgAs4(S2I)2 is Indium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgAs4(S2I)2 clusters. Hg2+ is bonded in a 5-coordinate geometry to two S2- and three I1- atoms. There are one shorter (3.15 Å) and one longer (3.41 Å) Hg–S bond lengths. There are two shorter (2.66 Å) and one longer (3.81 Å) Hg–I bond lengths. 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 2.26 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 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 3-coordinate geometry to one Hg2+ and two As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and two As2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom.