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DOE OSTI · 1275645

Materials Data on Tl4CdI6 by Materials Project

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Abstract

Tl4CdI6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cd2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.89 Å) and four longer (3.16 Å) Cd–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.51–4.09 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cd2+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded to one Cd2+ and four equivalent Tl1+ atoms to form distorted corner-sharing ITl4Cd square pyramids.

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36 MATERIALS SCIENCECd-I-Tlcrystal structureTl4CdI6

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2020-07-22. Materials Data on Tl4CdI6 by Materials Project. https://doi.org/10.17188/1275645

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DOE OSTI2026

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