Materials Data on HfAsRu by Materials Project

Abstract

HfRuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ru and five As atoms. There are two shorter (2.96 Å) and four longer (3.10 Å) Hf–Ru bond lengths. There are one shorter (2.76 Å) and four longer (2.79 Å) Hf–As bond lengths. Ru is bonded to six equivalent Hf, two equivalent Ru, and four As atoms to form a mixture of distorted corner, edge, and face-sharing RuHf6As4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.81 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ru atoms.