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DOE OSTI · 1654484

Materials Data on KSnI3 by Materials Project

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Abstract

KSnI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of K–I bond distances ranging from 3.80–4.19 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.02–3.40 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and three equivalent Sn2+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing IK4Sn square pyramids.

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36 MATERIALS SCIENCEcrystal structureI-K-SnKSnI3

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2020-04-30. Materials Data on KSnI3 by Materials Project. https://doi.org/10.17188/1654484

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