Materials Data on Zr9W4S by Materials Project

Abstract

Zr9W4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent W and one S atom. Both Zr–W bond lengths are 2.97 Å. The Zr–S bond length is 3.13 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four W and one S atom. There are a spread of Zr–W bond distances ranging from 2.93–3.13 Å. The Zr–S bond length is 2.71 Å. There are two inequivalent W sites. In the first W site, W is bonded to six equivalent Zr and six equivalent W atoms to form face-sharing WZr6W6 cuboctahedra. All W–W bond lengths are 2.73 Å. In the second W site, W is bonded in a 12-coordinate geometry to eight Zr and four W atoms. Both W–W bond lengths are 2.86 Å. S is bonded in a 9-coordinate geometry to nine Zr atoms.