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DOE OSTI · 1189557

Materials Data on ErAg(PSe3)2 by Materials Project

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Abstract

ErAg(PSe3)2 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two ErAg(PSe3)2 sheets oriented in the (0, 0, 1) direction. Er3+ is bonded to six equivalent Se2- atoms to form ErSe6 octahedra that share edges with three equivalent AgSe6 octahedra. All Er–Se bond lengths are 2.86 Å. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share edges with three equivalent ErSe6 octahedra. All Ag–Se bond lengths are 2.95 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.21 Å. Se2- is bonded in a 3-coordinate geometry to one Er3+, one Ag1+, and one P4+ atom.

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36 MATERIALS SCIENCEAg-Er-P-Secrystal structureErAg(PSe3)2

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2017-05-10. Materials Data on ErAg(PSe3)2 by Materials Project. https://doi.org/10.17188/1189557

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