Materials Data on Hf9W4Se by Materials Project

Abstract

Hf9W4Se 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 Se atom. There are a spread of Hf–W bond distances ranging from 2.87–3.09 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 W and one Se atom. Both Hf–W bond lengths are 2.94 Å. The Hf–Se bond length is 3.17 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 (2.73 Å) and two longer (2.89 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. Se is bonded in a 9-coordinate geometry to nine Hf atoms.