Materials Data on HfZrMo4 by Materials Project

Abstract

HfZrMo4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Mo atoms. All Hf–Zr bond lengths are 3.30 Å. All Hf–Mo bond lengths are 3.16 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Mo atoms. All Zr–Mo bond lengths are 3.16 Å. Mo is bonded to three equivalent Hf, three equivalent Zr, and six equivalent Mo atoms to form a mixture of corner, edge, and face-sharing MoHf3Zr3Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å.