Materials Data on Hf4(Ru4C)3 by Materials Project

Abstract

Hf4(Ru4C)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ru atoms to form HfRu12 cuboctahedra that share corners with twelve HfRu12 cuboctahedra, faces with six HfRu12 cuboctahedra, and faces with four equivalent CRu6 octahedra. There are a spread of Hf–Ru bond distances ranging from 2.78–2.93 Å. In the second Hf site, Hf is bonded to twelve Ru atoms to form HfRu12 cuboctahedra that share corners with twelve HfRu12 cuboctahedra, faces with six HfRu12 cuboctahedra, and faces with eight CRu6 octahedra. There are a spread of Hf–Ru bond distances ranging from 2.84–2.89 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted single-bond geometry to four equivalent Hf and one C atom. The Ru–C bond length is 1.97 Å. In the second Ru site, Ru is bonded to four equivalent Hf and two C atoms to form a mixture of distorted edge, face, and corner-sharing RuHf4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.03 Å) and one longer (2.14 Å) Ru–C bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Hf atoms. In the fourth Ru site, Ru is bonded in a 6-coordinate geometry to four Hf and two equivalent C atoms. Both Ru–C bond lengths are 2.05 Å. In the fifth Ru site, Ru is bonded to four equivalent Hf and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RuHf4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ru atoms to form CRu6 octahedra that share corners with five CRu6 octahedra and faces with eight HfRu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second C site, C is bonded to six Ru atoms to form CRu6 octahedra that share corners with six CRu6 octahedra and faces with eight equivalent HfRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.