Materials Data on CaBPd3 by Materials Project
CaPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Pd atoms to form CaPd12 cuboctahedra that share corners with twelve equivalent CaPd12 cuboctahedra, faces with six equivalent CaPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Ca–Pd bond lengths are 3.05 Å. Pd is bonded to four equivalent Ca and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing PdCa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.15 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent CaPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.