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DOE OSTI · 1202852

Materials Data on Nb4Te12I by Materials Project

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Abstract

Nb4Te12I crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Nb4Te12I ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to five Te+1.50- and one I1- atom to form a mixture of corner and edge-sharing NbTe5I pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.65–2.93 Å. The Nb–I bond length is 3.01 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to five Te+1.50- and one I1- atom to form a mixture of corner and edge-sharing NbTe5I pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.65–2.95 Å. The Nb–I bond length is 3.00 Å. There are six inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a single-bond geometry to one Nb+4.75+ atom. In the second Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a single-bond geometry to one Nb+4.75+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. In the fifth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. In the sixth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. I1- is bonded in a 4-coordinate geometry to four Nb+4.75+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-Nb-TeNb4Te12I

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2020-05-02. Materials Data on Nb4Te12I by Materials Project. https://doi.org/10.17188/1202852

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