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DOE OSTI · 1275808

Materials Data on SnPSe3 by Materials Project

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Abstract

SnPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.92–3.23 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom.

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36 MATERIALS SCIENCEcrystal structureP-Se-SnSnPSe3

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2020-07-14. Materials Data on SnPSe3 by Materials Project. https://doi.org/10.17188/1275808

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