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DOE OSTI · 1206927

Materials Data on Pr5CuSe8 by Materials Project

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Abstract

Pr5CuSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.40 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.97 Å) and four longer (3.25 Å) Pr–Se bond lengths. Cu1+ is bonded in a 4-coordinate geometry to eight Se2- atoms. There are four shorter (2.79 Å) and four longer (3.38 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Pr3+ and one Cu1+ atom.

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36 MATERIALS SCIENCEcrystal structureCu-Pr-SePr5CuSe8

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2020-05-02. Materials Data on Pr5CuSe8 by Materials Project. https://doi.org/10.17188/1206927

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