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DOE OSTI · 1724841

Materials Data on Tl4AuSe3 by Materials Project

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Abstract

AuTl4Se3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Au2+ is bonded to six Se2- atoms to form corner-sharing AuSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (3.07 Å) and four longer (3.16 Å) Au–Se bond lengths. Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.92–3.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to two equivalent Au2+ and eight equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Au2+ and six equivalent Tl1+ atoms.

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36 MATERIALS SCIENCEAu-Se-Tlcrystal structureTl4AuSe3

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2018-07-19. Materials Data on Tl4AuSe3 by Materials Project. https://doi.org/10.17188/1724841

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