Materials Data on Hf9Re4Se by Materials Project

Abstract

Hf9Re4Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one Se atom. There are a spread of Hf–Re bond distances ranging from 2.84–3.04 Å. The Hf–Se bond length is 2.75 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one Se atom. Both Hf–Re bond lengths are 2.90 Å. The Hf–Se bond length is 3.16 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Hf and four Re atoms to form distorted ReHf8Re4 cuboctahedra that share corners with four equivalent ReHf8Re4 cuboctahedra and faces with eight ReHf6Re6 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.87 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form face-sharing ReHf6Re6 cuboctahedra. Se is bonded in a 9-coordinate geometry to nine Hf atoms.