Materials Data on LaMg5 by Materials Project

Abstract

Mg5La is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.31 Å. Both Mg–La bond lengths are 3.39 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent La atoms to form MgLa3Mg9 cuboctahedra that share corners with six equivalent MgLa3Mg9 cuboctahedra, edges with two equivalent LaLa2Mg10 cuboctahedra, faces with two equivalent MgLa3Mg9 cuboctahedra, and faces with five equivalent LaLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.37 Å. All Mg–La bond lengths are 3.49 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.53 Å. Both Mg–La bond lengths are 3.45 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one La atom. There are two shorter (3.23 Å) and two longer (3.24 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.36 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.23 Å. Both Mg–La bond lengths are 3.39 Å. La is bonded to ten Mg and two equivalent La atoms to form LaLa2Mg10 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, edges with two equivalent MgLa3Mg9 cuboctahedra, faces with two equivalent LaLa2Mg10 cuboctahedra, and faces with five equivalent MgLa3Mg9 cuboctahedra. Both La–La bond lengths are 3.23 Å.