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DOE OSTI · 1742583

Materials Data on VPS3 by Materials Project

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Abstract

PVS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one PVS3 sheet oriented in the (0, 0, 1) direction. V3+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.49–2.51 Å. P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.07 Å) and two longer (2.08 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent V3+ and one P3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent V3+ and one P3+ atom.

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36 MATERIALS SCIENCEcrystal structureP-S-VVPS3

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2020-05-02. Materials Data on VPS3 by Materials Project. https://doi.org/10.17188/1742583

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