Materials Data on CuH6Se2NClO6 by Materials Project

Abstract

NH4CuH2Se2O6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one CuH2Se2O6Cl framework. In the CuH2Se2O6Cl framework, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.10 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. Se1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ atoms.