BaAlH5 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a 14-coordinate geometry to two equivalent H(1), three equivalent H(2), three equivalent H(3), three equivalent H(4), and three equivalent H(5) atoms. Al(1) is bonded to one H(2), one H(3), one H(4), one H(5), and two equivalent H(1) atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are five inequivalent H sites. In the first H site, H(1) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the second H site, H(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom.
BaAlH5 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a 14-coordinate geometry to two equivalent H(1), three equivalent H(2), three equivalent H(3), three equivalent H(4), and three equivalent H(5) atoms. There is one shorter (2.85 Å) and one longer (3.03 Å) Ba(1)-H(1) bond length. There are a spread of Ba(1)-H(2) bond distances ranging from 2.68-2.86 Å. There are a spread of Ba(1)-H(3) bond distances ranging from 2.70-3.06 Å. There are a spread of Ba(1)-H(4) bond distances ranging from 2.70-2.94 Å. There are a spread of Ba(1)-H(5) bond distances ranging from 2.67-3.03 Å. Al(1) is bonded to one H(2), one H(3), one H(4), one H(5), and two equivalent H(1) atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 33°. The Al(1)-H(2) bond length is 1.73 Å. The Al(1)-H(3) bond length is 1.71 Å. The Al(1)-H(4) bond length is 1.69 Å. The Al(1)-H(5) bond length is 1.70 Å. There is one shorter (1.77 Å) and one longer (1.80 Å) Al(1)-H(1) bond length. There are five inequivalent H sites. In the first H site, H(1) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the second H site, H(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom.