Materials Data on Zr5(ZnSi)4 by Materials Project

Abstract

Zr5(ZnSi)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Zn and five equivalent Si atoms. There are two shorter (3.02 Å) and two longer (3.14 Å) Zr–Zn bond lengths. There are a spread of Zr–Si bond distances ranging from 2.75–2.94 Å. In the second Zr site, Zr is bonded in a square co-planar geometry to four equivalent Si atoms. All Zr–Si bond lengths are 2.72 Å. Zn is bonded in a 12-coordinate geometry to four equivalent Zr, five equivalent Zn, and three equivalent Si atoms. There are four shorter (2.83 Å) and one longer (2.93 Å) Zn–Zn bond lengths. There are two shorter (2.54 Å) and one longer (2.57 Å) Zn–Si bond lengths. Si is bonded in a 9-coordinate geometry to six Zr and three equivalent Zn atoms.