Materials Data on K2HgC2S2(BrN)2 by Materials Project

Abstract

K2HgC2S2(NBr)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to four equivalent N3- and two Br1- atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) K–N bond lengths. There are one shorter (3.30 Å) and one longer (3.33 Å) K–Br bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent Br1- atoms. All K–N bond lengths are 2.94 Å. All K–Br bond lengths are 3.35 Å. In the third K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent Br1- atoms. All K–Br bond lengths are 3.66 Å. Hg2+ is bonded in a tetrahedral geometry to two equivalent S2- and two Br1- atoms. Both Hg–S bond lengths are 2.60 Å. There are one shorter (2.68 Å) and one longer (2.73 Å) Hg–Br bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three K1+ and one Hg2+ atom to form edge-sharing BrK3Hg trigonal pyramids. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one Hg2+ atom.