Materials Data on MgZr3 by Materials Project

Abstract

MgZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Zr atoms to form MgZr12 cuboctahedra that share corners with six equivalent MgZr12 cuboctahedra, corners with twelve equivalent ZrMg4Zr8 cuboctahedra, edges with eighteen equivalent ZrMg4Zr8 cuboctahedra, faces with eight equivalent MgZr12 cuboctahedra, and faces with twelve equivalent ZrMg4Zr8 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.18 Å) Mg–Zr bond lengths. Zr is bonded to four equivalent Mg and eight equivalent Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with four equivalent MgZr12 cuboctahedra, corners with fourteen equivalent ZrMg4Zr8 cuboctahedra, edges with six equivalent MgZr12 cuboctahedra, edges with twelve equivalent ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with sixteen equivalent ZrMg4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.15–3.21 Å.