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DOE OSTI · 1201491

Materials Data on Tl4HgBr6 by Materials Project

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Abstract

Tl4HgBr6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Hg2+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.60 Å) and four longer (3.12 Å) Hg–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.32–3.84 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to one Hg2+ and six equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded to one Hg2+ and four equivalent Tl1+ atoms to form distorted corner-sharing BrTl4Hg square pyramids.

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36 MATERIALS SCIENCEBr-Hg-Tlcrystal structureTl4HgBr6

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2020-07-23. Materials Data on Tl4HgBr6 by Materials Project. https://doi.org/10.17188/1201491

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