Materials Data on Zr9FeMo4 by Materials Project

Abstract

Zr9Mo4Fe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to four Mo and one Fe atom. There are a spread of Zr–Mo bond distances ranging from 2.94–3.13 Å. The Zr–Fe bond length is 2.59 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four Mo and one Fe atom. There are a spread of Zr–Mo bond distances ranging from 2.94–3.12 Å. The Zr–Fe bond length is 2.59 Å. In the third Zr site, Zr is bonded in a 2-coordinate geometry to two Mo atoms. Both Zr–Mo bond lengths are 2.96 Å. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Zr–Mo bond lengths are 2.96 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr 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 in a 12-coordinate geometry to eight Zr and four Mo atoms. Both Mo–Mo bond lengths are 2.70 Å. In the third Mo site, Mo is bonded to six Zr and six Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. Fe is bonded in a 6-coordinate geometry to six Zr atoms.