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DOE OSTI · 1282463

Materials Data on Tl6PbI10 by Materials Project

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Abstract

Tl6PbI10 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.43–4.03 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.56–4.08 Å. Pb4+ is bonded in an octahedral geometry to six I1- atoms. There are three shorter (3.25 Å) and three longer (3.26 Å) Pb–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb4+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb4+ atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.31 Å. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.33 Å. In the fifth I1- site, I1- is bonded in a 8-coordinate geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.93 Å. In the sixth I1- site, I1- is bonded in a 8-coordinate geometry to six Tl1+ and two I1- atoms.

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36 MATERIALS SCIENCEcrystal structureI-Pb-TlTl6PbI10

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2020-05-02. Materials Data on Tl6PbI10 by Materials Project. https://doi.org/10.17188/1282463

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