Materials Data on Ag6HgNO11 by Materials Project

Abstract

Ag6HgNO11 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Ag+2.50+ sites. In the first Ag+2.50+ site, Ag+2.50+ is bonded in a 4-coordinate geometry to five O2- atoms. There are four shorter (2.11 Å) and one longer (2.71 Å) Ag–O bond lengths. In the second Ag+2.50+ site, Ag+2.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Ag–O bond lengths. In the third Ag+2.50+ site, Ag+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.13–2.72 Å. Hg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.49 Å) Hg–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ag+2.50+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OAg3Hg tetrahedra. In the second O2- site, O2- is bonded to three Ag+2.50+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OAg3Hg tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+2.50+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ag+2.50+ and one N5+ atom.