Crystal Structures of and Displacive Transitions in OsN2, IrN2, RuN2, and RhN2

Unexpected crystal structures: The noble-metal pernitrides OsN2 and IrN2 are found to adopt structure types never before observed in nitrides (see picture; Os/Ir blue, N green). Furthermore, the crystal structures of RuN2 and RhN2, which have yet to be synthesized, are predicted. A pressure-induced displacive phase transition and a semiconductor–metal transition are predicted for IrN2. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2007/z604151_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.