Materials Data on MgTi by Materials Project

Abstract

MgTi is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Mg and ten Ti atoms to form distorted MgMg2Ti10 cuboctahedra that share corners with six MgMg2Ti10 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with six equivalent TiMg4Ti8 cuboctahedra, edges with twelve MgMg2Ti10 cuboctahedra, faces with eight MgMg2Ti10 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Ti bond distances ranging from 2.90–3.00 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with six equivalent TiMg4Ti8 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with twelve MgMg2Ti10 cuboctahedra. There are four shorter (3.02 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.00–3.05 Å. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eight TiMg4Ti8 cuboctahedra, corners with ten MgMg2Ti10 cuboctahedra, edges with six MgMg2Ti10 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with six TiMg4Ti8 cuboctahedra, and faces with fourteen MgMg2Ti10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.04 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.28 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eight MgMg2Ti10 cuboctahedra, corners with ten TiMg4Ti8 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with twelve MgMg2Ti10 cuboctahedra, faces with six MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.84–3.11 Å. In the second Ti site, Ti is bonded to six Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six TiMg4Ti8 cuboctahedra, corners with twelve MgMg2Ti10 cuboctahedra, edges with six equivalent MgMg8Ti4 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with eight MgMg2Ti10 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. In the third Ti site, Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six TiMg4Ti8 cuboctahedra, corners with twelve MgMg2Ti10 cuboctahedra, edges with six equivalent MgMg8Ti4 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with twelve MgMg2Ti10 cuboctahedra.