Materials Data on HfZrV4 by Materials Project

Abstract

HfZrV4 is Hexagonal 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 V atoms. All Hf–Zr bond lengths are 3.18 Å. All Hf–V bond lengths are 3.04 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent V atoms. All Zr–V bond lengths are 3.04 Å. V is bonded to three equivalent Hf, three equivalent Zr, and six equivalent V atoms to form a mixture of corner, edge, and face-sharing VHf3Zr3V6 cuboctahedra. There are three shorter (2.59 Å) and three longer (2.60 Å) V–V bond lengths.