Materials Data on Mg3Ti by Materials Project

Abstract

Mg3Ti is beta Cu3Ti-like 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 Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with four equivalent MgMg8Ti4 cuboctahedra, corners with eight equivalent TiMg12 cuboctahedra, edges with twenty-four MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg12 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. All Mg–Ti bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with twelve equivalent MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg12 cuboctahedra, edges with sixteen MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. All Mg–Ti bond lengths are 3.10 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with eight equivalent MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg12 cuboctahedra, edges with sixteen equivalent MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra.