Materials Data on Mg5Ti by Materials Project

Abstract

Mg5Ti crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.20 Å. Both Mg–Ti bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form distorted MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgMg9Ti3 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are three shorter (3.11 Å) and two longer (3.20 Å) Mg–Mg bond lengths. 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 MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, edges with fourteen MgMg9Ti3 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.17 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, edges with fourteen MgMg9Ti3 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.20 Å. Both Mg–Ti bond lengths are 3.18 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg12 cuboctahedra, edges with twelve MgMg10Ti2 cuboctahedra, and faces with twenty MgMg10Ti2 cuboctahedra.