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DOE OSTI · 1674079

Materials Data on Pr4CoI5 by Materials Project

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Abstract

Pr4CoI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Co and five I atoms. The Pr–Co bond length is 2.55 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.65 Å. In the second Pr site, Pr is bonded to two equivalent Co and four I atoms to form a mixture of corner and edge-sharing PrCo2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pr–Co bond lengths are 2.95 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.45 Å. Co is bonded to six Pr atoms to form edge-sharing CoPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded in a square co-planar geometry to four equivalent Pr atoms.

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36 MATERIALS SCIENCECo-I-Prcrystal structurePr4CoI5

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2020-05-02. Materials Data on Pr4CoI5 by Materials Project. https://doi.org/10.17188/1674079

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