Materials Data on Mg5Ti by Materials Project

Abstract

Mg5Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent TiMg10Ti2 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 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 eighteen MgMg12 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. All Mg–Ti bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg8Ti4 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.10 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Ti bond lengths are 3.09 Å. Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Ti–Ti bond lengths are 3.11 Å.