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DOE OSTI · 1201538

Materials Data on Tl3CoCl5 by Materials Project

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Abstract

CoTl3Cl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Co2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Co–Cl bond lengths are 2.25 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are eight shorter (3.56 Å) and two longer (3.64 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.21–3.51 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Tl1+ atoms to form corner-sharing ClTl6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Co2+ and five Tl1+ atoms.

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36 MATERIALS SCIENCECl-Co-Tlcrystal structureTl3CoCl5

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2020-07-15. Materials Data on Tl3CoCl5 by Materials Project. https://doi.org/10.17188/1201538

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