Materials Data on MgZr by Materials Project

Abstract

ZrMg is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Zr atoms to form MgMg4Zr8 cuboctahedra that share corners with eight equivalent ZrMg8Zr4 cuboctahedra, corners with ten equivalent MgMg4Zr8 cuboctahedra, edges with six equivalent MgMg4Zr8 cuboctahedra, edges with twelve equivalent ZrMg8Zr4 cuboctahedra, faces with eight equivalent ZrMg8Zr4 cuboctahedra, and faces with twelve equivalent MgMg4Zr8 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.27 Å) Mg–Mg bond lengths. There are six shorter (3.10 Å) and two longer (3.14 Å) Mg–Zr bond lengths. Zr is bonded to eight equivalent Mg and four equivalent Zr atoms to form ZrMg8Zr4 cuboctahedra that share corners with eight equivalent MgMg4Zr8 cuboctahedra, corners with ten equivalent ZrMg8Zr4 cuboctahedra, edges with six equivalent ZrMg8Zr4 cuboctahedra, edges with twelve equivalent MgMg4Zr8 cuboctahedra, faces with eight equivalent MgMg4Zr8 cuboctahedra, and faces with twelve equivalent ZrMg8Zr4 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.28 Å) Zr–Zr bond lengths.