Materials Data on Mg2Ti by Materials Project

Abstract

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four 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 eight TiMg9Ti3 cuboctahedra, corners with ten MgMg8Ti4 cuboctahedra, edges with four equivalent TiMg9Ti3 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are two shorter (3.01 Å) and six longer (3.10 Å) Mg–Mg bond lengths. There are two shorter (3.08 Å) and two longer (3.20 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg9Ti3 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.23 Å. There are a spread of Mg–Ti bond distances ranging from 3.03–3.17 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight MgMg8Ti4 cuboctahedra, corners with ten TiMg9Ti3 cuboctahedra, edges with four equivalent TiMg9Ti3 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with six TiMg9Ti3 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are one shorter (3.08 Å) and one longer (3.23 Å) Mg–Mg bond lengths. There are four shorter (3.04 Å) and two longer (3.05 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg9Ti3 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Ti bond distances ranging from 3.03–3.17 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to nine Mg and three Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with five equivalent TiMg9Ti3 cuboctahedra, corners with thirteen MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with five TiMg9Ti3 cuboctahedra, and faces with fifteen MgMg8Ti4 cuboctahedra. There are two shorter (3.02 Å) and one longer (3.09 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with five equivalent TiMg9Ti3 cuboctahedra, corners with thirteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with five TiMg9Ti3 cuboctahedra, and faces with fifteen MgMg8Ti4 cuboctahedra.