Materials Data on CaH3Pd by Materials Project

Abstract

CaPdH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent H atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with eight equivalent PdH6 octahedra. All Ca–H bond lengths are 2.64 Å. Pd is bonded to six equivalent H atoms to form PdH6 octahedra that share corners with six equivalent PdH6 octahedra and faces with eight equivalent CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–H bond lengths are 1.86 Å. H is bonded to four equivalent Ca and two equivalent Pd atoms to form a mixture of edge, face, and corner-sharing HCa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.