Materials Data on Zr9Mo4S by Materials Project

Abstract

Zr9Mo4S 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 Mo and one S atom. Both Zr–Mo bond lengths are 2.96 Å. The Zr–S bond length is 3.11 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Mo and one S atom. There are a spread of Zr–Mo bond distances ranging from 2.92–3.14 Å. The Zr–S bond length is 2.69 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.72 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. Both Mo–Mo bond lengths are 2.86 Å. S is bonded in a 9-coordinate geometry to nine Zr atoms.