Materials Data on La2Mg17 by Materials Project

Abstract

La2Mg17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three La atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.31 Å. There are a spread of Mg–La bond distances ranging from 3.73–4.01 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to thirteen Mg and one La atom. There are a spread of Mg–Mg bond distances ranging from 3.03–3.46 Å. The Mg–La bond length is 3.57 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form a mixture of distorted face and corner-sharing MgLa2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. Both Mg–La bond lengths are 3.93 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two La atoms. There are one shorter (3.03 Å) and one longer (3.19 Å) Mg–Mg bond lengths. There are one shorter (3.60 Å) and one longer (3.67 Å) Mg–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to twenty Mg atoms. In the second La site, La is bonded in a 12-coordinate geometry to eighteen Mg atoms.