Materials Data on Mg3Cd by Materials Project

Abstract

Mg3Cd 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 Cd atoms to form MgMg8Cd4 cuboctahedra that share corners with four equivalent MgMg8Cd4 cuboctahedra, corners with eight equivalent CdMg12 cuboctahedra, edges with twenty-four MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg12 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. All Mg–Cd bond lengths are 3.24 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with twelve equivalent MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg12 cuboctahedra, edges with sixteen MgMg8Cd4 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. All Mg–Cd bond lengths are 3.11 Å. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with four equivalent CdMg12 cuboctahedra, corners with eight equivalent MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg12 cuboctahedra, edges with sixteen equivalent MgMg8Cd4 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra.