Materials Data on Hf9CoW4 by Materials Project

Abstract

Hf9W4Co 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 W and one Co atom. There are a spread of Hf–W bond distances ranging from 2.94–3.09 Å. The Hf–Co bond length is 2.56 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent W atoms. Both Hf–W bond lengths are 2.89 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. There are two shorter (2.71 Å) and two longer (2.93 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. Co is bonded in a 6-coordinate geometry to six equivalent Hf atoms.