Materials Data on CuH10Se2(NO5)2 by Materials Project

Abstract

CuH2(SeO5)2(NH4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one CuH2(SeO5)2 cluster. In the CuH2(SeO5)2 cluster, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.90 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one H1+ atom.