Materials Data on HfPd5 by Materials Project

Abstract

HfPd5 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two HfPd5 sheets oriented in the (0, 1, 0) direction. Hf is bonded to twelve Pd atoms to form HfPd12 cuboctahedra that share corners with four equivalent HfPd12 cuboctahedra, faces with four equivalent HfPd12 cuboctahedra, and faces with four equivalent PdHf4Pd8 cuboctahedra. There are a spread of Hf–Pd bond distances ranging from 2.79–2.85 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted L-shaped geometry to two equivalent Hf and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded to four equivalent Hf and eight Pd atoms to form distorted PdHf4Pd8 cuboctahedra that share corners with four equivalent PdHf4Pd8 cuboctahedra, faces with four equivalent HfPd12 cuboctahedra, and faces with four equivalent PdHf4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.81 Å. In the third Pd site, Pd is bonded in a distorted L-shaped geometry to two equivalent Hf and two equivalent Pd atoms.