Materials Data on HfSiW4 by Materials Project

Abstract

HfW4Si 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 twelve equivalent W and four equivalent Si atoms. All Hf–W bond lengths are 3.12 Å. All Hf–Si bond lengths are 3.26 Å. W is bonded to three equivalent Hf, six equivalent W, and three equivalent Si atoms to form a mixture of corner, edge, and face-sharing WHf3Si3W6 cuboctahedra. There are three shorter (2.65 Å) and three longer (2.67 Å) W–W bond lengths. All W–Si bond lengths are 3.12 Å. Si is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent W atoms.