Materials Data on NaH4IO7 by Materials Project

NaH4O7I crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share edges with three equivalent IO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the fourth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.98 Å. In the third O site, O is bonded in a distorted water-like geometry to one Na and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one H, and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.94 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.97 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.95 Å. I is bonded to six O atoms to form IO6 octahedra that share edges with three equivalent NaO7 pentagonal bipyramids.