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DOE OSTI · 1274264

Materials Data on Cs2CdI4 by Materials Project

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Abstract

Cs2CdI4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.60 Å. Cd2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Cd–I bond distances ranging from 2.81–2.83 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cd2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cd2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to four Cs1+ and one Cd2+ atom.

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36 MATERIALS SCIENCECd-Cs-Icrystal structureCs2CdI4

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2020-07-15. Materials Data on Cs2CdI4 by Materials Project. https://doi.org/10.17188/1274264

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