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DOE OSTI · 1281277

Materials Data on VAg(PSe3)2 by Materials Project

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Abstract

AgVP2Se6 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one AgVP2Se6 sheet oriented in the (0, 0, 1) direction. V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share edges with three equivalent AgSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.55–2.62 Å. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent VSe6 octahedra. There are a spread of Ag–Se bond distances ranging from 2.87–2.95 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.22 Å) and two longer (2.24 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P4+ atom.

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36 MATERIALS SCIENCEAg-P-Se-Vcrystal structureVAg(PSe3)2

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2020-07-16. Materials Data on VAg(PSe3)2 by Materials Project. https://doi.org/10.17188/1281277

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