Materials Data on KHgC3(NO)3 by Materials Project

Abstract

KHgC3(NO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are one shorter (2.97 Å) and two longer (3.03 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.85–2.94 Å. Hg2+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Hg–N bond distances ranging from 2.12–2.55 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+, one Hg2+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one K1+, two equivalent Hg2+, and one C4+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one Hg2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom.