DOI: 10.17188/1718643
title: Materials Data on Mg2Ti by Materials Project

description: Mg2Ti crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.12 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with eighteen MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. All Mg–Ti bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are two shorter (3.04 Å) and four longer (3.07 Å) Mg–Mg bond lengths. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. In the fifth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are one shorter (3.04 Å) and two longer (3.07 Å) Mg–Mg bond lengths. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with four TiMg9Ti3 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. All Ti–Ti bond lengths are 3.06 Å. In the second Ti site, Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg9Ti3 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. All Ti–Mg bond lengths are 3.06 Å. All Ti–Ti bond lengths are 3.06 Å.