Materials Data on SbAsPd by Materials Project

Abstract

PdSbAs is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent Sb1- and three equivalent As3- atoms to form PdSb3As3 octahedra that share corners with twelve equivalent PdSb3As3 octahedra, corners with three equivalent SbAsPd3 tetrahedra, and corners with three equivalent AsSbPd3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 63–64°. All Pd–Sb bond lengths are 2.69 Å. All Pd–As bond lengths are 2.57 Å. Sb1- is bonded to three equivalent Pd4+ and one As3- atom to form SbAsPd3 tetrahedra that share corners with three equivalent PdSb3As3 octahedra, corners with six equivalent SbAsPd3 tetrahedra, and corners with nine equivalent AsSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–As bond length is 2.66 Å. As3- is bonded to three equivalent Pd4+ and one Sb1- atom to form AsSbPd3 trigonal pyramids that share corners with three equivalent PdSb3As3 octahedra, corners with nine equivalent SbAsPd3 tetrahedra, and corners with six equivalent AsSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 78°.