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DOE OSTI · 1687987

Materials Data on KYbI3 by Materials Project

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Abstract

KYbI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.57–4.04 Å. Yb2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing YbI6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (3.15 Å) and two longer (3.16 Å) Yb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Yb2+ atoms. In the second I1- site, I1- is bonded to two equivalent K1+ and two equivalent Yb2+ atoms to form distorted corner-sharing IK2Yb2 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureI-K-YbKYbI3

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2020-05-03. Materials Data on KYbI3 by Materials Project. https://doi.org/10.17188/1687987

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