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DOE OSTI · 1715294

Materials Data on Na2TlCuCl6 by Materials Project

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Abstract

(Na)2CuTlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one CuTlCl6 framework. In the CuTlCl6 framework, Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.43 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.68 Å. Cl1- is bonded in a linear geometry to one Cu1+ and one Tl3+ atom.

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36 MATERIALS SCIENCECl-Cu-Na-Tlcrystal structureNa2TlCuCl6

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2020-05-02. Materials Data on Na2TlCuCl6 by Materials Project. https://doi.org/10.17188/1715294

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