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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PdSeS by Materials Project

PdSSe crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two PdSSe sheets oriented in the (0, 0, 1) direction. Pd4+ is bonded in a square co-planar geometry to two equivalent Se2- and two equivalent S2- atoms. Both Pd–Se bond lengths are 2.46 Å. There are one shorter (2.35 Å) and one longer (2.36 Å) Pd–S bond lengths. Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pd4+ and one S2- atom. The Se–S bond length is 2.27 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pd4+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3Se2S by Materials Project

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.

36 MATERIALS SCIENCE↗