Materials Data on Hf9FeMo4 by Materials Project

Abstract

Hf9Mo4Fe 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 Mo and one Fe atom. There are a spread of Hf–Mo bond distances ranging from 2.91–3.09 Å. The Hf–Fe bond length is 2.56 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Hf–Mo bond lengths are 2.88 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.70 Å) and two longer (2.93 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. Fe is bonded in a 6-coordinate geometry to six equivalent Hf atoms.