Materials Data on Hf7Cu10 by Materials Project

Abstract

Cu10Hf7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted body-centered cubic geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–2.65 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.74–2.81 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.75–2.83 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–2.76 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–3.32 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to seven Hf and four Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.74 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to six Hf and three Cu atoms. The Cu–Cu bond length is 2.72 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to six Hf and one Cu atom. The Cu–Cu bond length is 2.69 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to five Hf and five Cu atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to six Hf and two Cu atoms.