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DOE OSTI · 1309185

Materials Data on MnPS3 by Materials Project

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Abstract

MnPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MnPS3 sheet oriented in the (0, 0, 1) direction. Mn2+ is bonded to six S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.62 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 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 Mn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn2+ and one P4+ atom.

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36 MATERIALS SCIENCEcrystal structureMn-P-SMnPS3

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2020-07-16. Materials Data on MnPS3 by Materials Project. https://doi.org/10.17188/1309185

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