Materials Data on ScH4Pd3 by Materials Project

Abstract

ScPd3H4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent H atoms to form ScH6 octahedra that share corners with six equivalent ScH6 octahedra and edges with twelve equivalent PdH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–H bond lengths are 2.11 Å. Pd is bonded to six H atoms to form PdH6 octahedra that share corners with six equivalent PdH6 octahedra, edges with four equivalent ScH6 octahedra, and edges with eight equivalent PdH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–H bond lengths are 2.11 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two equivalent Sc and four equivalent Pd atoms. In the second H site, H is bonded to six equivalent Pd atoms to form corner-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 0°.