Materials Data on MgPS3 by Materials Project
MgPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgPS3 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six S2- atoms to form edge-sharing MgS6 octahedra. All Mg–S bond lengths are 2.64 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 Mg2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one P4+ atom.
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