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DOE OSTI · 1279794

Materials Data on Pr7FeI12 by Materials Project

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Abstract

Pr7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to six equivalent I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.18 Å. Fe is bonded in an octahedral geometry to six equivalent Pr atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

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36 MATERIALS SCIENCEcrystal structureFe-I-PrPr7FeI12

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2020-04-30. Materials Data on Pr7FeI12 by Materials Project. https://doi.org/10.17188/1279794

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