Materials Data on MgZr3 by Materials Project

Abstract

MgZr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Zr atoms. There are eight shorter (3.07 Å) and six longer (3.55 Å) Mg–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Zr atoms. All Zr–Zr bond lengths are 3.07 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Zr atoms.