Materials Data on CdHg4C6S6(Br2N3)2 by Materials Project

Abstract

Hg4CdBr4(SCN)6 crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two Hg4CdBr4(SCN)6 sheets oriented in the (0, 1, 0) direction. Hg2+ is bonded in a 5-coordinate geometry to two S2- and three equivalent Br1- atoms. There are one shorter (2.46 Å) and one longer (2.84 Å) Hg–S bond lengths. There are a spread of Hg–Br bond distances ranging from 2.55–3.39 Å. Cd2+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are two shorter (2.34 Å) and four longer (2.41 Å) Cd–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a 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. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Cd2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Hg2+ and one C4+ atom. Br1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.