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DOE OSTI · 1203072

Materials Data on TaI2O by Materials Project

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Abstract

TaOI2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two TaOI2 sheets oriented in the (1, 0, 0) direction. Ta4+ is bonded in a distorted linear geometry to two equivalent O2- and four I1- atoms. Both Ta–O bond lengths are 1.95 Å. There are two shorter (2.79 Å) and two longer (2.91 Å) Ta–I bond lengths. O2- is bonded in a linear geometry to two equivalent Ta4+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta4+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-O-TaTaI2O

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2020-07-16. Materials Data on TaI2O by Materials Project. https://doi.org/10.17188/1203072

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