Materials Data on Nb3ICl6 by Materials Project
Nb3ICl6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded in a distorted square co-planar geometry to one I1- and four Cl1- atoms. The Nb–I bond length is 3.27 Å. There are a spread of Nb–Cl bond distances ranging from 2.46–2.48 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms.
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