Materials Data on AsPdSe by Materials Project

Abstract

PdAsSe crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent As2- and three equivalent Se2- atoms to form PdAs3Se3 octahedra that share corners with twelve equivalent PdAs3Se3 octahedra, corners with three equivalent AsPd3Se tetrahedra, and corners with three equivalent SeAsPd3 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Pd–As bond lengths are 2.55 Å. All Pd–Se bond lengths are 2.63 Å. As2- is bonded to three equivalent Pd4+ and one Se2- atom to form distorted AsPd3Se tetrahedra that share corners with three equivalent PdAs3Se3 octahedra, corners with six equivalent AsPd3Se tetrahedra, and corners with nine equivalent SeAsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 77°. The As–Se bond length is 2.47 Å. Se2- is bonded to three equivalent Pd4+ and one As2- atom to form SeAsPd3 tetrahedra that share corners with three equivalent PdAs3Se3 octahedra, corners with six equivalent SeAsPd3 tetrahedra, and corners with nine equivalent AsPd3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°.