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DOE OSTI · 1686507

Materials Data on SnPS3 by Materials Project

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Abstract

SnPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SnPS3 sheet oriented in the (0, 0, 1) direction. Sn2+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are two shorter (2.96 Å) and four longer (2.97 Å) Sn–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one P4+ atom.

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36 MATERIALS SCIENCEcrystal structureP-S-SnSnPS3

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2020-05-03. Materials Data on SnPS3 by Materials Project. https://doi.org/10.17188/1686507

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