Materials Data on MgZr by Materials Project

Abstract

ZrMg is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 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 eighteen equivalent MgMg6Zr6 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg6Zr6 cuboctahedra, faces with eight equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. All Mg–Zr bond lengths are 3.28 Å. Zr is bonded to six equivalent Mg and six equivalent Zr atoms to form ZrMg6Zr6 cuboctahedra that share corners with eighteen equivalent ZrMg6Zr6 cuboctahedra, edges with six equivalent ZrMg6Zr6 cuboctahedra, edges with twelve equivalent MgMg6Zr6 cuboctahedra, faces with eight equivalent ZrMg6Zr6 cuboctahedra, and faces with twelve equivalent MgMg6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.06 Å.