Materials Data on MgTi by Materials Project

Abstract

MgTi 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 six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with two equivalent MgMg6Ti6 cuboctahedra, corners with eight equivalent TiMg6Ti6 cuboctahedra, edges with two equivalent MgMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with six equivalent TiMg6Ti6 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.09–3.16 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ti atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.29 Å. There are a spread of Mg–Ti bond distances ranging from 2.88–3.05 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 two equivalent MgMg6Ti6 cuboctahedra, corners with eight equivalent TiMg6Ti6 cuboctahedra, edges with two equivalent MgMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with six equivalent TiMg6Ti6 cuboctahedra. There are four shorter (3.06 Å) and two longer (3.17 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four equivalent Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.80–3.04 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with eight MgMg6Ti6 cuboctahedra, edges with two equivalent TiMg6Ti6 cuboctahedra, edges with four MgMg6Ti6 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with six equivalent TiMg6Ti6 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å.