Materials Data on KHgI3O by Materials Project

Abstract

KHgOI3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a distorted bent 150 degrees geometry to two equivalent O and four I atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) K–O bond lengths. There are a spread of K–I bond distances ranging from 3.47–3.75 Å. Hg is bonded to four I atoms to form distorted corner-sharing HgI4 trigonal pyramids. There are a spread of Hg–I bond distances ranging from 2.74–3.30 Å. O is bonded in a trigonal planar geometry to two equivalent K and one I atom. The O–I bond length is 1.91 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to two equivalent Hg and one O atom. In the second I site, I is bonded in a 3-coordinate geometry to two equivalent K and one Hg atom. In the third I site, I is bonded in a 3-coordinate geometry to two equivalent K and one Hg atom.