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DOE OSTI · 1207523

Materials Data on CsNd5Se8 by Materials Project

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Abstract

CsNd5Se8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se2- atoms. There are four shorter (3.29 Å) and four longer (3.40 Å) Cs–Se bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.41 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.02 Å) and four longer (3.21 Å) Nd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Cs1+ and five Nd3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one Cs1+ and five Nd3+ atoms.

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36 MATERIALS SCIENCEcrystal structureCs-Nd-SeCsNd5Se8

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2020-05-02. Materials Data on CsNd5Se8 by Materials Project. https://doi.org/10.17188/1207523

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