Materials Data on Hf5Re24 by Materials Project

Abstract

Hf5Re24 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Re atoms. All Hf–Hf bond lengths are 3.14 Å. All Hf–Re bond lengths are 3.06 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to one Hf and fifteen Re atoms. There are a spread of Hf–Re bond distances ranging from 2.79–3.24 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 1-coordinate geometry to two equivalent Hf and eleven Re atoms. There are a spread of Re–Re bond distances ranging from 2.56–2.93 Å. In the second Re site, Re is bonded to four Hf and eight Re atoms to form a mixture of distorted edge, corner, and face-sharing ReHf4Re8 cuboctahedra. There are one shorter (2.52 Å) and two longer (2.68 Å) Re–Re bond lengths.