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DOE OSTI · 1267394

Materials Data on NbI2O by Materials Project

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Abstract

NbOI2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbOI2 sheets oriented in the (1, 0, 0) direction. Nb4+ is bonded in a distorted linear geometry to two equivalent O2- and four I1- atoms. There is one shorter (1.85 Å) and one longer (2.12 Å) Nb–O bond length. There are two shorter (2.80 Å) and two longer (2.92 Å) Nb–I bond lengths. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Nb4+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-Nb-ONbI2O

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2020-07-16. Materials Data on NbI2O by Materials Project. https://doi.org/10.17188/1267394

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