title: Synthesis and crystal structure determination of a new pressure-induced iridium ditelluride phase, m-IrTe2, and comparison of the crystal structures and relative stabilities of various IrTe2 polymorphs.
abstract: The 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.
authors.affiliation: Institut des Matériaux Jean Rouxel, 2 rue de la Houssinière, BP 32229, 44322 Nantes, France.
authors.forename: S
authors.initials: S
authors.lastname: Jobic
authors.forename: R
authors.initials: R
authors.lastname: Brec
authors.forename: C
authors.initials: C
authors.lastname: Chateau
authors.forename: J
authors.initials: J
authors.lastname: Haines
authors.forename: J M
authors.initials: JM
authors.lastname: Léger
authors.forename: H J
authors.initials: HJ
authors.lastname: Koo
authors.forename: M H
authors.initials: MH
authors.lastname: Whangbo