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DOE OSTI · 1283052

Materials Data on CoPS3 by Materials Project

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Abstract

CoPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CoPS3 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Co–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom.

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36 MATERIALS SCIENCECo-P-SCoPS3crystal structure

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2020-07-17. Materials Data on CoPS3 by Materials Project. https://doi.org/10.17188/1283052

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