Ba2MgH6 crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded to twelve equivalent H(1) atoms to form BaH12 cuboctahedra that share corners with six equivalent Ba(1)H12 cuboctahedra, corners with three equivalent Mg(1)H6 octahedra, faces with eight equivalent Ba(1)H12 cuboctahedra, and faces with three equivalent Mg(1)H6 octahedra. The corner-sharing octahedral tilt angles are 24°. Mg(1) is bonded to six equivalent H(1) atoms to form MgH6 octahedra that share corners with six equivalent Ba(1)H12 cuboctahedra and faces with six equivalent Ba(1)H12 cuboctahedra. H(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Mg(1) atom.
Ba2MgH6 crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded to twelve equivalent H(1) atoms to form BaH12 cuboctahedra that share corners with six equivalent Ba(1)H12 cuboctahedra, corners with three equivalent Mg(1)H6 octahedra, faces with eight equivalent Ba(1)H12 cuboctahedra, and faces with three equivalent Mg(1)H6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ba(1)-H(1) bond distances ranging from 2.75-2.87 Å. Mg(1) is bonded to six equivalent H(1) atoms to form MgH6 octahedra that share corners with six equivalent Ba(1)H12 cuboctahedra and faces with six equivalent Ba(1)H12 cuboctahedra. All Mg(1)-H(1) bond lengths are 1.97 Å. H(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Mg(1) atom.