ELECTRONIC AND STRUCTURAL-PROPERTIES OF THE NOVEL CHAIN COMPOUND TA4TE4SI

Some interesting aspects of the newly synthesized chain structure Ta4Te4Si are discussed in this paper. A fragment analysis shows that both metal-metal bonding and Ta–Si bonding are strong and are responsible for the stabilization of the chain. Band structure calculations suggest that the compound is a metallic conductor. The states that contribute to the conduction bands are derived mostly from the Ta 5d orbitals. The relative stabilities of different structural choices are compared, and possible geometrical distortions are examined. It should be possible to replace the interstitial Si by transition metals, especially Fe or Co. Finally, we examine the possibility of oxidation and reduction of the chain. © 1990, American Chemical Society. All rights reserved.