Materials Data on HgSN3 by Materials Project

HgN3S crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two HgN3S sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 2-coordinate geometry to four N atoms. There are a spread of Hg–N bond distances ranging from 2.12–2.65 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second N site, N is bonded in a bent 120 degrees geometry to one Hg2+ and one S2- atom. The N–S bond length is 1.53 Å. In the third N site, N is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one S2- atom. The N–S bond length is 1.55 Å. S2- is bonded in a bent 120 degrees geometry to two N atoms.