Materials Data on K3HgN5O11 by Materials Project

Abstract

K3HgN5O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.92 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.38 Å. Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.50–2.65 Å. There are four inequivalent N+3.40+ sites. In the first N+3.40+ site, N+3.40+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the second N+3.40+ site, N+3.40+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the third N+3.40+ site, N+3.40+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the fourth N+3.40+ site, N+3.40+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two K1+, one Hg2+, and one N+3.40+ atom to form distorted edge-sharing OK2HgN tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Hg2+, and one N+3.40+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Hg2+, and one N+3.40+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N+3.40+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Hg2+, and one N+3.40+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N+3.40+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Hg2+, and one N+3.40+ atom.