Materials Data on MgTi3 by Materials Project

Abstract

MgTi3 is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with fourteen equivalent MgMg2Ti10 cuboctahedra, edges with two equivalent MgMg2Ti10 cuboctahedra, edges with sixteen TiMg4Ti8 cuboctahedra, faces with two equivalent MgMg2Ti10 cuboctahedra, and faces with eighteen TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 2.88 Å. There are a spread of Mg–Ti bond distances ranging from 2.92–3.03 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent MgMg2Ti10 cuboctahedra, corners with fourteen equivalent TiMg4Ti8 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.01 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eighteen equivalent TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg2Ti10 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg2Ti10 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are two shorter (2.88 Å) and four longer (2.97 Å) Ti–Ti bond lengths.