Materials Data on LaMg12 by Materials Project

Abstract

LaMg12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form a mixture of distorted edge, face, and corner-sharing MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.17 Å. Both Mg–La bond lengths are 3.95 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.30 Å. Both Mg–La bond lengths are 3.73 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one La atom. The Mg–Mg bond length is 3.05 Å. The Mg–La bond length is 3.65 Å. La is bonded in a 12-coordinate geometry to twenty Mg atoms.