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DOE OSTI · 1679696

Materials Data on KTlCl2 by Materials Project

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Abstract

KTlCl2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent TlCl6 octahedra, edges with six equivalent KCl6 octahedra, and edges with six equivalent TlCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. All K–Cl bond lengths are 3.20 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with six equivalent KCl6 octahedra, and edges with six equivalent TlCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Tl–Cl bond lengths are 3.26 Å. Cl1- is bonded to three equivalent K1+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing ClK3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCECl-K-Tlcrystal structureKTlCl2

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2019-01-12. Materials Data on KTlCl2 by Materials Project. https://doi.org/10.17188/1679696

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