Materials Data on Hg2C2N2O by Materials Project

Abstract

Hg2C2N2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one C2+, four N3-, and one O2- atom to form distorted HgCN4O octahedra that share corners with three equivalent HgCO3 tetrahedra and edges with two equivalent HgCN4O octahedra. The Hg–C bond length is 2.04 Å. There are two shorter (2.97 Å) and two longer (3.06 Å) Hg–N bond lengths. The Hg–O bond length is 2.05 Å. In the second Hg2+ site, Hg2+ is bonded to one C2+ and three equivalent O2- atoms to form distorted HgCO3 tetrahedra that share corners with three equivalent HgCN4O octahedra, corners with two equivalent HgCO3 tetrahedra, and edges with two equivalent HgCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 61–70°. The Hg–C bond length is 2.04 Å. There are one shorter (2.08 Å) and two longer (2.65 Å) Hg–O bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ 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 C2+ site, C2+ 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 two equivalent Hg2+ and one C2+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to two equivalent Hg2+ and one C2+ atom. O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra.