Materials Data on K2HgBr2(NO6)2 by Materials Project

Abstract

K2HgBr2(NO6)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. Hg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.62 Å) Hg–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Hg2+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Br5+ atom. The O–Br bond length is 1.71 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Br5+ atom. The O–Br bond length is 1.67 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.