Materials Data on NbIO2 by Materials Project
NbO2I crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NbO2I sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.20 Å. Both Nb–I bond lengths are 2.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Nb5+ and one I1- atom. The O–I bond length is 3.02 Å. I1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one O2- atom.
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