Materials Data on MgZn3 by Materials Project

MgZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Zn atoms to form MgZn12 cuboctahedra that share corners with six equivalent MgZn12 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with eighteen ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgZn12 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.87 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.96 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.96 Å. In the third Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra.