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DOE OSTI · 1191206

Materials Data on Te2Ir by Materials Project

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Abstract

IrTe2 is Marcasite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are four shorter (2.68 Å) and two longer (2.70 Å) Ir–Te bond lengths. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ir–Te bond distances ranging from 2.63–2.77 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ir4+ and one Te2- atom. The Te–Te bond length is 2.99 Å.

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36 MATERIALS SCIENCEcrystal structureIr-TeTe2Ir

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2020-07-16. Materials Data on Te2Ir by Materials Project. https://doi.org/10.17188/1191206

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