Materials Data on Ni2PdSe2 by Materials Project
PdNi2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.60 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.53 Å. In the third Pd2+ site, Pd2+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Pd–Se bond lengths are 2.70 Å. Ni1+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Pd2+ and four equivalent Ni1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Pd2+ and four equivalent Ni1+ atoms.