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DOE OSTI · 1192040

Materials Data on Tl2O3 by Materials Project

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Abstract

Tl2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Tl–O bond distances ranging from 2.26–2.36 Å. In the second Tl3+ site, Tl3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Tl–O bond lengths are 2.31 Å. O2- is bonded to four Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl4 trigonal pyramids.

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36 MATERIALS SCIENCEcrystal structureO-TlTl2O3

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2020-07-18. Materials Data on Tl2O3 by Materials Project. https://doi.org/10.17188/1192040

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