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DOE OSTI · 1662618

Materials Data on Te2Ir by Materials Project

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Abstract

IrTe2 is Calaverite-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one IrTe2 sheet oriented in the (0, 1, 1) direction. there are three inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Te2- atoms to form edge-sharing IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.64–2.72 Å. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form edge-sharing IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.66–2.70 Å. In the third Ir4+ site, Ir4+ is bonded to six Te2- atoms to form edge-sharing IrTe6 octahedra. There are two shorter (2.67 Å) and four longer (2.68 Å) Ir–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms.

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36 MATERIALS SCIENCEcrystal structureIr-TeTe2Ir

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2020-07-17. Materials Data on Te2Ir by Materials Project. https://doi.org/10.17188/1662618

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