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DOE OSTI · 1191380

Materials Data on LiGdSe2 by Materials Project

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Abstract

LiGdSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li–Se bond lengths are 2.86 Å. Gd3+ is bonded to six equivalent Se2- atoms to form GdSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Gd–Se bond lengths are 2.90 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SeLi3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureGd-Li-SeLiGdSe2

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2020-07-15. Materials Data on LiGdSe2 by Materials Project. https://doi.org/10.17188/1191380

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