Electronic structures of nitridometalates: molecular and extended-chain ions
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The unique structures of newly synthesized transition metal nitrides call for a description of their electronic structures that enables us to understand these compounds' bonding and properties. The compounds BaNiN, M2Li[Fe2N3] (M = Sr, Ba), and M2[FeN2] (M = Ca, Sr) are examined through a local analysis of their band structure. The role of kinks in BaNiN is also studied as is the construction of ∞1[(FeN3/2)25−] chains through the condensation of [Fe2N4]8−dimers. The local description aids in understanding the role of metal-metal interactions in these systems. Using the results of this analysis, spin states and conductive properties of these novel compounds are discussed. © 1993, American Chemical Society. All rights reserved.
author list (cited authors)
Green, M. T., & Hughbanks, T.