Synthesis and Crystal Structure Determination of a New Pressure-Induced Iridium Ditelluride Phase, m -IrTe 2 , and Comparison of the Crystal Structures and Relative Stabilities of Various IrTe 2 Polymorphs
2000; American Chemical Society; Volume: 39; Issue: 19 Linguagem: Inglês
10.1021/ic000351e
ISSN1520-510X
AutoresStéphane Jobic, R. Brec, C. Chateau, Julien Haines, Jean‐Michel Léger, Hyun‐Joo Koo, Myung‐Hwan Whangbo,
Tópico(s)Crystal Structures and Properties
ResumoThe new monoclinic IrTe2 phase m-IrTe2 was synthesized under pressure, and its structure was determined by X-ray powder diffraction. The relative stabilities of the three known and three hypothetical IrTe2 polymorphs were discussed on the basis of tight binding electronic band structure calculations. m-IrTe2 exhibits structural features of both CdI2- and pyrite-type IrTe2 phases and is expected to be nearly as stable as that of the CdI2-type IrTe2. The hypothetical IrS2- and ramsdellite-type IrTe2 phases are predicted to be more stable than the CdI2-type IrTe2.
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