Materials Data on NiH15IO12 by Materials Project

Abstract

NiH13O11IH2O crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two water molecules and one NiH13O11I ribbon oriented in the (2, 0, 1) direction. In the NiH13O11I ribbon, Ni4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ni–O bond distances ranging from 1.81–2.17 Å. There are thirteen 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. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.63 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the eleventh 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 twelfth 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ni4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two H1+ and one I5+ atom. The O–I bond length is 2.20 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one I5+ atom. The O–I bond length is 2.09 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 2.05 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Ni4+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 2.08 Å. I5+ is bonded in a distorted square pyramidal geometry to five O2- atoms.