Materials Data on NiH4(IO4)2 by Materials Project

Abstract

NiH4(O4I)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NiH4(O4I)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.09 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.