Materials Data on FePSe3 by Materials Project
FePSe3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three FePSe3 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to six equivalent Se2- atoms to form edge-sharing FeSe6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Fe–Se bond lengths. P3+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.35 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom.
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