Materials Data on LaBPd3 by Materials Project

Abstract

LaPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent Pd atoms to form LaPd12 cuboctahedra that share corners with twelve equivalent LaPd12 cuboctahedra, faces with six equivalent LaPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All La–Pd bond lengths are 3.12 Å. Pd is bonded to four equivalent La and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing PdLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.21 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 LaPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.