Materials Data on Mg3Zn by Materials Project

Abstract

Mg3Zn1 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Zn atoms to form MgMg8Zn4 cuboctahedra that share corners with four equivalent MgMg8Zn4 cuboctahedra, corners with eight equivalent ZnMg12 cuboctahedra, edges with twenty-four MgMg8Zn4 cuboctahedra, faces with six equivalent ZnMg12 cuboctahedra, and faces with twelve MgMg8Zn4 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. All Mg–Zn bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with twelve equivalent MgMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg12 cuboctahedra, edges with sixteen MgMg8Zn4 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with fourteen MgMg8Zn4 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Zn bond lengths are 3.03 Å. Zn is bonded to twelve Mg atoms to form ZnMg12 cuboctahedra that share corners with four equivalent ZnMg12 cuboctahedra, corners with eight equivalent MgMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg12 cuboctahedra, edges with sixteen equivalent MgMg8Zn4 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with fourteen MgMg8Zn4 cuboctahedra.