Materials Data on Mg3Zr by Materials Project

Abstract

Mg3Zr is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Zr atoms to form MgMg8Zr4 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with fourteen equivalent MgMg8Zr4 cuboctahedra, edges with six equivalent ZrMg12 cuboctahedra, edges with twelve equivalent MgMg8Zr4 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Zr4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. There are two shorter (3.11 Å) and two longer (3.18 Å) Mg–Zr bond lengths. Zr is bonded to twelve equivalent Mg atoms to form ZrMg12 cuboctahedra that share corners with six equivalent ZrMg12 cuboctahedra, corners with twelve equivalent MgMg8Zr4 cuboctahedra, edges with eighteen equivalent MgMg8Zr4 cuboctahedra, faces with eight equivalent ZrMg12 cuboctahedra, and faces with twelve equivalent MgMg8Zr4 cuboctahedra.