Materials Data on Mg4Ti3 by Materials Project

Mg4Ti3 is beta-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg8Ti4 cuboctahedra, edges with seven MgMg7Ti5 cuboctahedra, edges with eleven equivalent TiMg8Ti4 cuboctahedra, faces with seven equivalent TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.00–3.12 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine equivalent Ti atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg7Ti5 cuboctahedra, faces with nine equivalent TiMg8Ti4 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra. There are six shorter (2.98 Å) and three longer (3.14 Å) Mg–Ti bond lengths. Ti is bonded to eight Mg and four equivalent Ti atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with six equivalent TiMg8Ti4 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten equivalent TiMg8Ti4 cuboctahedra. There are two shorter (2.87 Å) and two longer (3.10 Å) Ti–Ti bond lengths.