Materials Data on ZrSiW4 by Materials Project

Abstract

ZrW4Si is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent W and four equivalent Si atoms. All Zr–W bond lengths are 3.13 Å. All Zr–Si bond lengths are 3.27 Å. W is bonded to three equivalent Zr, six equivalent W, and three equivalent Si atoms to form a mixture of face, edge, and corner-sharing WZr3Si3W6 cuboctahedra. There are three shorter (2.65 Å) and three longer (2.68 Å) W–W bond lengths. All W–Si bond lengths are 3.13 Å. Si is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent W atoms.