Materials Data on Mg3Ti by Materials Project

Abstract

Mg3Ti is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six equivalent TiMg12 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.20 Å. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with eight equivalent TiMg12 cuboctahedra, corners with ten MgMg8Ti4 cuboctahedra, edges with eighteen MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.10 Å) Mg–Ti bond lengths. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with two equivalent TiMg12 cuboctahedra, corners with sixteen MgMg8Ti4 cuboctahedra, edges with six equivalent TiMg12 cuboctahedra, edges with twelve equivalent MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra.