Materials Data on Pd3Se2S by Materials Project

Abstract

Pd3Se2S crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and two equivalent S2- atoms. Both Pd–Se bond lengths are 2.50 Å. Both Pd–S bond lengths are 2.35 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and two equivalent S2- atoms. Both Pd–Se bond lengths are 2.48 Å. Both Pd–S bond lengths are 2.36 Å. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) Pd–Se bond lengths. Se2- is bonded to four Pd2+ atoms to form distorted SePd4 tetrahedra that share corners with four equivalent SPd4 tetrahedra, corners with six equivalent SePd4 tetrahedra, and an edgeedge with one SePd4 tetrahedra. S2- is bonded to four Pd2+ atoms to form distorted SPd4 tetrahedra that share corners with two equivalent SPd4 tetrahedra, corners with eight equivalent SePd4 tetrahedra, and an edgeedge with one SPd4 tetrahedra.