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DOE OSTI · 1285578

Materials Data on GaAg(PSe3)2 by Materials Project

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Abstract

AgGa(PSe3)2 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two AgGa(PSe3)2 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share edges with three equivalent GaSe6 octahedra. All Ag–Se bond lengths are 2.90 Å. Ga3+ is bonded to six equivalent Se2- atoms to form GaSe6 octahedra that share edges with three equivalent AgSe6 octahedra. All Ga–Se bond lengths are 2.65 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.23 Å. Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Ga3+, and one P4+ atom.

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36 MATERIALS SCIENCEAg-Ga-P-Secrystal structureGaAg(PSe3)2

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2020-07-15. Materials Data on GaAg(PSe3)2 by Materials Project. https://doi.org/10.17188/1285578

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