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DOE OSTI · 1274945

Materials Data on Cs3MnI5 by Materials Project

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Abstract

Cs3MnI5 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 I1- atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are two shorter (4.20 Å) and eight longer (4.32 Å) Cs–I bond lengths. Mn2+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All Mn–I bond lengths are 2.69 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Mn2+ atom. In the second I1- site, I1- is bonded to six Cs1+ atoms to form corner-sharing ICs6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.

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36 MATERIALS SCIENCEcrystal structureCs-I-MnCs3MnI5

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2020-07-23. Materials Data on Cs3MnI5 by Materials Project. https://doi.org/10.17188/1274945

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