Materials Data on NiPSe3 by Materials Project
NiPSe3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NiPSe3 sheet oriented in the (0, 0, 1) direction. Ni1+ is bonded to six equivalent Se2- atoms to form edge-sharing NiSe6 octahedra. There are four shorter (2.50 Å) and two longer (2.51 Å) Ni–Se bond lengths. P5+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.25 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom.
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