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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SbPdSe by Materials Project

PdSbSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent Sb2- and three equivalent Se2- atoms to form PdSb3Se3 octahedra that share corners with twelve equivalent PdSb3Se3 octahedra, corners with three equivalent SbPd3Se tetrahedra, and corners with three equivalent SeSbPd3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Pd–Sb bond lengths are 2.69 Å. All Pd–Se bond lengths are 2.66 Å. Sb2- is bonded to three equivalent Pd4+ and one Se2- atom to form distorted SbPd3Se tetrahedra that share corners with three equivalent PdSb3Se3 octahedra, corners with six equivalent SbPd3Se tetrahedra, and corners with nine equivalent SeSbPd3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Sb–Se bond length is 2.69 Å. Se2- is bonded to three equivalent Pd4+ and one Sb2- atom to form SeSbPd3 tetrahedra that share corners with three equivalent PdSb3Se3 octahedra, corners with six equivalent SeSbPd3 tetrahedra, and corners with nine equivalent SbPd3Se tetrahedra. The corner-sharing octahedral tilt angles are 79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPd6Se by Materials Project

Pd6SbSe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd, three equivalent Sb, and three equivalent Se atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–2.80 Å. All Pd–Sb bond lengths are 3.19 Å. All Pd–Se bond lengths are 3.23 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, three equivalent Sb, and one Se atom. All Pd–Sb bond lengths are 2.79 Å. The Pd–Se bond length is 2.75 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, one Sb, and three equivalent Se atoms. The Pd–Sb bond length is 2.80 Å. All Pd–Se bond lengths are 2.77 Å. Sb is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. Se is bonded in a body-centered cubic geometry to fourteen Pd atoms.

36 MATERIALS SCIENCE↗