Materials Data on HfPRu by Materials Project

Abstract

HfRuP 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 P atoms. There are two shorter (2.88 Å) and four longer (3.01 Å) Hf–Ru bond lengths. There are one shorter (2.68 Å) and four longer (2.71 Å) Hf–P bond lengths. Ru is bonded to six equivalent Hf, two equivalent Ru, and four P atoms to form a mixture of distorted corner, edge, and face-sharing RuHf6P4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.75 Å. All Ru–P bond lengths are 2.47 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ru atoms.