Materials Data on Ba2MgH6 by Materials Project
Ba2MgH6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with six equivalent BaH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with eight equivalent BaH12 cuboctahedra, and faces with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ba–H bond distances ranging from 2.75–2.87 Å. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent BaH12 cuboctahedra and faces with six equivalent BaH12 cuboctahedra. All Mg–H bond lengths are 1.98 Å. H1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Mg2+ atom.