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DOE OSTI · 1676098

Materials Data on ThPbI6 by Materials Project

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Abstract

ThPbI6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two ThPbI6 sheets oriented in the (0, 1, 0) direction. Th4+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Th–I bond distances ranging from 3.17–3.27 Å. Pb2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Pb–I bond distances ranging from 3.16–3.51 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Pb2+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-Pb-ThThPbI6

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2020-05-02. Materials Data on ThPbI6 by Materials Project. https://doi.org/10.17188/1676098

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