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DOE OSTI · 1309215

Materials Data on ScAg(PS3)2 by Materials Project

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Abstract

ScAg(PS3)2 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two ScAg(PS3)2 sheets oriented in the (0, 0, 1) direction. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share edges with three equivalent AgS6 octahedra. All Sc–S bond lengths are 2.62 Å. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share edges with three equivalent ScS6 octahedra. All Ag–S bond lengths are 2.83 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. S2- is bonded in a 3-coordinate geometry to one Sc3+, one Ag1+, and one P4+ atom.

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36 MATERIALS SCIENCEAg-P-S-Sccrystal structureScAg(PS3)2

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2020-07-15. Materials Data on ScAg(PS3)2 by Materials Project. https://doi.org/10.17188/1309215

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DOE OSTI2026

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