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DOE OSTI · 1205700

Materials Data on NbI5 by Materials Project

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Abstract

NbI5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NbI5 ribbons oriented in the (0, 1, 0) direction. Nb5+ is bonded to six I1- atoms to form corner-sharing NbI6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–I bond distances ranging from 2.68–3.01 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb5+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom.

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36 MATERIALS SCIENCEcrystal structureI-NbNbI5

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2020-05-01. Materials Data on NbI5 by Materials Project. https://doi.org/10.17188/1205700

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