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DOE OSTI · 1731391

Materials Data on Cs3CdBr5 by Materials Project

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Abstract

Cs3CdBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.62–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are two shorter (4.07 Å) and eight longer (4.09 Å) Cs–Br bond lengths. Cd2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Cd–Br bond lengths are 2.62 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Cs1+ and one Cd2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

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36 MATERIALS SCIENCEBr-Cd-Cscrystal structureCs3CdBr5

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2020-05-03. Materials Data on Cs3CdBr5 by Materials Project. https://doi.org/10.17188/1731391

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