Materials Data on KHgC2N2ClO by Materials Project

Abstract

KHgC2N2OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.98–3.46 Å. Both K–O bond lengths are 2.90 Å. Hg2+ is bonded to two C3+ and four equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing HgC2Cl4 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.04 Å) and one longer (2.05 Å) Hg–C bond lengths. All Hg–Cl bond lengths are 3.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Cl1- atom. The O–Cl bond length is 2.44 Å. Cl1- is bonded to four equivalent Hg2+ and one O2- atom to form a mixture of edge and corner-sharing ClHg4O square pyramids.