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DOE OSTI · 1282816

Materials Data on Ce5CuSe8 by Materials Project

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Abstract

Ce5CuSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.93–3.35 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.95 Å) and four longer (3.19 Å) Ce–Se bond lengths. Cu1+ is bonded in a 4-coordinate geometry to eight Se2- atoms. There are four shorter (2.77 Å) and four longer (3.35 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 Ce3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ce3+ and one Cu1+ atom.

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36 MATERIALS SCIENCECe-Cu-SeCe5CuSe8crystal structure

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2020-04-30. Materials Data on Ce5CuSe8 by Materials Project. https://doi.org/10.17188/1282816

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