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DOE OSTI · 1274006

Materials Data on Nb3TeI7 by Materials Project

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Abstract

Nb3TeI7 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb3TeI7 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing NbTeI5 octahedra. The Nb–Te bond length is 2.74 Å. There are a spread of Nb–I bond distances ranging from 2.76–3.07 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb3+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-Nb-TeNb3TeI7

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2020-07-14. Materials Data on Nb3TeI7 by Materials Project. https://doi.org/10.17188/1274006

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