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DOE OSTI · 1727147

Materials Data on Cs3TlI6 by Materials Project

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Abstract

(Cs)2CsTlI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsTlI6 framework. In the CsTlI6 framework, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent TlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.61 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.02 Å. I1- is bonded in a linear geometry to one Cs1+ and one Tl3+ atom.

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36 MATERIALS SCIENCEcrystal structureCs-I-TlCs3TlI6

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2020-04-30. Materials Data on Cs3TlI6 by Materials Project. https://doi.org/10.17188/1727147

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DOE OSTI2026

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