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DOE OSTI · 1733896

Materials Data on CsYbI3 by Materials Project

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Abstract

CsYbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.90–4.21 Å. Yb2+ is bonded to six I1- atoms to form corner-sharing YbI6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are two shorter (3.13 Å) and four longer (3.14 Å) Yb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Yb2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Yb2+ atoms.

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36 MATERIALS SCIENCEcrystal structureCs-I-YbCsYbI3

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2020-05-04. Materials Data on CsYbI3 by Materials Project. https://doi.org/10.17188/1733896

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