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DOE OSTI · 1275076

Materials Data on GdTlSe2 by Materials Project

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Abstract

TlGdSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent Se2- atoms to form GdSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent GdSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Gd–Se bond lengths are 2.92 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with six equivalent GdSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–Se bond lengths are 3.35 Å. Se2- is bonded to three equivalent Gd3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing SeGd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureGd-Se-TlGdTlSe2

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2020-07-16. Materials Data on GdTlSe2 by Materials Project. https://doi.org/10.17188/1275076

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