Materials Data on KHgH2I3O by Materials Project

KHgH2OI3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and five I1- atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) K–O bond lengths. There are a spread of K–I bond distances ranging from 3.72–3.89 Å. Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.78–2.94 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Hg2+ atoms.