Materials Data on BaLiMg6 by Materials Project

Abstract

LiBaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to two equivalent Ba and ten Mg atoms. Both Li–Ba bond lengths are 3.43 Å. There are a spread of Li–Mg bond distances ranging from 3.30–3.49 Å. Ba is bonded to two equivalent Li and ten Mg atoms to form BaLi2Mg10 cuboctahedra that share corners with six equivalent BaLi2Mg10 cuboctahedra, faces with two equivalent BaLi2Mg10 cuboctahedra, and faces with six equivalent MgLi2Mg10 cuboctahedra. There are eight shorter (3.41 Å) and two longer (3.42 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, two equivalent Ba, and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.30–3.53 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, two equivalent Ba, and four Mg atoms. There are one shorter (3.40 Å) and one longer (3.44 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent MgLi2Mg10 cuboctahedra, and faces with six equivalent BaLi2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.43 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and six Mg atoms.