PdSe2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two PdSe2 sheets oriented in the (0, 0, 1) direction. Pd4+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.47 Å. Se2- is bonded in a 3-coordinate geometry to two equivalent Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å.
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