Materials Data on MgZr2 by Materials Project

Abstract

MgZr2 is alpha Samarium-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with six equivalent MgMg6Zr6 cuboctahedra, corners with twelve equivalent ZrMg3Zr9 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg3Zr9 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fourteen equivalent ZrMg3Zr9 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. All Mg–Zr bond lengths are 3.25 Å. Zr is bonded to three equivalent Mg and nine equivalent Zr atoms to form ZrMg3Zr9 cuboctahedra that share corners with six equivalent MgMg6Zr6 cuboctahedra, corners with nine equivalent ZrMg3Zr9 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with fifteen equivalent ZrMg3Zr9 cuboctahedra, faces with seven equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg3Zr9 cuboctahedra. There are three shorter (3.10 Å) and six longer (3.24 Å) Zr–Zr bond lengths.