Anionic Polymeric Bonds in Nickel Ditelluride: Crystal Structure, and 
Experimental and Theoretical Band Structure

Bensch, W.; Heid, W.; Muhler, Martin; Jobic, S.; Brec, R.; Rouxel, J.

doi:10.1006/jssc.1996.0013

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Anionic Polymeric Bonds in Nickel Ditelluride: Crystal Structure, and Experimental and Theoretical Band Structure

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Muhler, Martin
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Bensch, W., Heid, W., Muhler, M., Jobic, S., Brec, R., & Rouxel, J. (1996). Anionic Polymeric Bonds in Nickel Ditelluride: Crystal Structure, and Experimental and Theoretical Band Structure. Journal of Solid State Chemistry, 121(1), 87-94. doi:10.1006/jssc.1996.0013.

Cite as: https://hdl.handle.net/21.11116/0000-0009-ACB5-9

Abstract

Nickel ditelluride was prepared in different ways. Single crystal X-ray investigations reveal that the products are always nonstoichometric with respect to the Ni content. Relatively short intra- and interslab Te–Te contacts are indicative of a polymeric network with multiple Te–Te bonds explaining the very lowc/avalue of 1.37 of the hexagonal cell. Experimental valence band spectra (UPS) confirm that NiTe₂is a metal. The emission at the Fermi levelE_Fis due to Nidand Tepstates. This assignment is supported by the results of the calculated density of states curve (DOS) which demonstrates that Tepstates contribute more than 50% to the DOS atE_F. Core level spectra (XPS) give evidence that Ni is in the paramagnetic Ni(II) (d⁸) state. The chemical shift of the Te 3dcore level leads to the assignment of an oxidation state of −1, in good agreement with the oxidation state of about −1.2 deduced from the relation between the Te–Te distances versus oxidation states of the anion in (Te₂)²⁻, Te²⁻. The three-dimensional character of NiTe₂deduced from the crystal structure is further confirmed by the calculated energy dispersionE(k).