ELECTRONIC-STRUCTURES OF NITRIDOMETALATES - MOLECULAR AND EXTENDED-CHAIN IONS

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 1infinity[(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.