Materials Data on MgPSe3 by Materials Project
MgPSe3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three MgPSe3 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent Se2- atoms to form edge-sharing MgSe6 octahedra. All Mg–Se bond lengths are 2.77 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one P4+ atom.
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