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DOE OSTI · 1199474

Materials Data on Tl4CrI6 by Materials Project

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Abstract

CrTl4I6 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Cr2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Cr–I bond distances ranging from 2.75–3.34 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Tl–I bond distances ranging from 3.41–3.74 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–3.93 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cr2+ and six Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cr2+ and four Tl1+ atoms. In the third I1- site, I1- is bonded to one Cr2+ and four Tl1+ atoms to form distorted corner-sharing ITl4Cr square pyramids.

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36 MATERIALS SCIENCECr-I-Tlcrystal structureTl4CrI6

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2020-07-18. Materials Data on Tl4CrI6 by Materials Project. https://doi.org/10.17188/1199474

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