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DOE OSTI · 1274530

Materials Data on NdTlSe2 by Materials Project

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Abstract

TlNdSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent Se2- atoms to form NdSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent NdSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Nd–Se bond lengths are 2.99 Å. Tl1+ is bonded to six equivalent Se2- atoms to form TlSe6 octahedra that share corners with six equivalent NdSe6 octahedra, edges with six equivalent NdSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Tl–Se bond lengths are 3.37 Å. Se2- is bonded to three equivalent Nd3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing SeNd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureNd-Se-TlNdTlSe2

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2020-07-16. Materials Data on NdTlSe2 by Materials Project. https://doi.org/10.17188/1274530

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