Materials Data on MgZn3 by Materials Project

Abstract

MgZn3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Zn atoms to form MgZn12 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with eight equivalent ZnMg4Zn8 cuboctahedra, edges with eight equivalent MgZn12 cuboctahedra, edges with sixteen equivalent ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with fourteen ZnMg4Zn8 cuboctahedra. There are eight shorter (2.83 Å) and four longer (2.91 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg and eight equivalent Zn atoms to form ZnMg4Zn8 cuboctahedra that share corners with four equivalent ZnMg4Zn8 cuboctahedra, corners with eight equivalent MgZn12 cuboctahedra, edges with twenty-four ZnMg4Zn8 cuboctahedra, faces with six equivalent MgZn12 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.83 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 twelve equivalent ZnMg4Zn8 cuboctahedra, edges with eight equivalent MgZn12 cuboctahedra, edges with sixteen ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with fourteen ZnMg4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.91 Å.