Materials Data on BaLaMg6 by Materials Project

Abstract

BaMg6La crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form distorted BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with six equivalent LaMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.51–3.73 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.47 Å. There are one shorter (3.49 Å) and one longer (3.59 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent La atoms. There are two shorter (3.23 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.35–3.55 Å. There are one shorter (3.45 Å) and one longer (3.46 Å) Mg–La bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, eight Mg, and two equivalent La atoms. There are one shorter (3.42 Å) and one longer (3.44 Å) Mg–La bond lengths. La is bonded to twelve Mg atoms to form distorted LaMg12 cuboctahedra that share corners with six equivalent LaMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with six equivalent BaMg12 cuboctahedra.