Materials Data on Zr4NiMo by Materials Project

Abstract

Zr4MoNi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Mo and three equivalent Ni atoms. All Zr–Mo bond lengths are 3.08 Å. All Zr–Ni bond lengths are 2.63 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ni atoms. Both Zr–Mo bond lengths are 3.06 Å. Both Zr–Ni bond lengths are 2.61 Å. In the third Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Zr–Mo bond lengths are 2.96 Å. Mo is bonded in a 12-coordinate geometry to nine Zr and three equivalent Mo atoms. All Mo–Mo bond lengths are 2.91 Å. Ni is bonded in a 6-coordinate geometry to six Zr atoms.