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DOE OSTI2020

Materials Data on LaAlH6 by Materials Project

LaAlH6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent H1- atoms to form LaH12 cuboctahedra that share corners with six equivalent AlH6 octahedra, edges with six equivalent LaH12 cuboctahedra, and faces with two equivalent AlH6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.43 Å) and six longer (2.44 Å) La–H bond lengths. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LaH12 cuboctahedra and faces with two equivalent LaH12 cuboctahedra. All Al–H bond lengths are 1.74 Å. H1- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AlH6 by Materials Project

Na3AlH6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Na–H bond distances ranging from 2.23–2.28 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.27–2.66 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Al–H bond distances ranging from 1.76–1.78 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to four Na1+ and one Al3+ atom. In the third H1- site, H1- is bonded to three Na1+ and one Al3+ atom to form distorted corner-sharing HNa3Al tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiAlH6 by Materials Project

Na2LiAlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.30–2.59 Å. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There is four shorter (1.98 Å) and two longer (1.99 Å) Li–H bond length. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Al–H bond lengths are 1.76 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the second H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Li1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AlH6 by Materials Project

K3AlH6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight H1- atoms to form distorted KH8 hexagonal bipyramids that share corners with four equivalent KH8 hexagonal bipyramids, edges with six equivalent KH8 hexagonal bipyramids, and edges with four equivalent AlH6 octahedra. There are four shorter (2.60 Å) and four longer (2.95 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.69 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share edges with eight equivalent KH8 hexagonal bipyramids. There is four shorter (1.73 Å) and two longer (1.93 Å) Al–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Al3+ atom. In the second H1- site, H1- is bonded to five K1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing HK5Al octahedra. The corner-sharing octahedra tilt angles range from 0–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AlH6 by Materials Project

K3AlH6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six H1- atoms to form KH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of K–H bond distances ranging from 2.57–2.59 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of K–H bond distances ranging from 2.71–3.03 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent KH6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There is four shorter (1.78 Å) and two longer (1.79 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to four K1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to four K1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 4-coordinate geometry to three K1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH3 by Materials Project

AlH3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of Al–H bond distances ranging from 1.69–1.77 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. There is four shorter (1.72 Å) and two longer (1.76 Å) Al–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to two Al3+ atoms. In the second H1- site, H1- is bonded in a water-like geometry to two equivalent Al3+ atoms. In the third H1- site, H1- is bonded in a linear geometry to two Al3+ atoms. In the fourth H1- site, H1- is bonded in a linear geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AlH6 by Materials Project

K3AlH6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of K–H bond distances ranging from 2.56–2.90 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to three H1- atoms. There are two shorter (2.53 Å) and one longer (2.63 Å) K–H bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of K–H bond distances ranging from 2.52–3.00 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form edge-sharing AlH6 octahedra. There is two shorter (1.68 Å) and four longer (1.96 Å) Al–H bond length. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form edge-sharing AlH6 octahedra. There is two shorter (1.66 Å) and four longer (1.97 Å) Al–H bond length. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to three K1+ and one Al3+ atom. In the second H1- site, H1- is bonded to five K1+ atoms to form a mixture of distorted edge and corner-sharing HK5 square pyramids. In the third H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Al3+ atoms. In the fourth H1- site, H1- is bonded to five K1+ atoms to form a mixture of distorted edge and corner-sharing HK5 trigonal bipyramids. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a distorted water-like geometry to one K1+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2AlInH6 by Materials Project

Cs2AlH6In crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four indium molecules and one Cs2AlH6 framework. In the Cs2AlH6 framework, Cs1+ is bonded to twelve equivalent H1- atoms to form distorted CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with four equivalent AlH6 octahedra. All Cs–H bond lengths are 3.15 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share faces with eight equivalent CsH12 cuboctahedra. All Al–H bond lengths are 1.80 Å. H1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2AlTlH6 by Materials Project

Rb2AlH6Tl crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four thallium molecules and one Rb2AlH6 framework. In the Rb2AlH6 framework, Rb1+ is bonded to twelve equivalent H1- atoms to form distorted RbH12 cuboctahedra that share corners with twelve equivalent RbH12 cuboctahedra, faces with six equivalent RbH12 cuboctahedra, and faces with four equivalent AlH6 octahedra. All Rb–H bond lengths are 3.10 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share faces with eight equivalent RbH12 cuboctahedra. All Al–H bond lengths are 1.79 Å. H1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2AlGaH6 by Materials Project

Cs2AlH6Ga crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four gallium molecules and one Cs2AlH6 framework. In the Cs2AlH6 framework, Cs is bonded to twelve equivalent H atoms to form distorted CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with four equivalent AlH6 octahedra. All Cs–H bond lengths are 3.09 Å. Al is bonded to six equivalent H atoms to form AlH6 octahedra that share faces with eight equivalent CsH12 cuboctahedra. All Al–H bond lengths are 1.80 Å. H is bonded in a single-bond geometry to four equivalent Cs and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH3 by Materials Project

AlH3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Al–H bond distances ranging from 1.72–1.74 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There is four shorter (1.73 Å) and two longer (1.74 Å) Al–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa2AlH6 by Materials Project

KNa2AlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of K–H bond distances ranging from 2.59–3.03 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.38–2.71 Å. In the second Na1+ site, Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Na–H bond distances ranging from 2.15–2.42 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Al–H bond distances ranging from 1.74–1.81 Å. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to four equivalent K1+, one Na1+, and one Al3+ atom. In the second H1- site, H1- is bonded to three Na1+ and one Al3+ atom to form distorted corner-sharing HNa3Al tetrahedra. In the third H1- site, H1- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Al3+ atom. In the fourth H1- site, H1- is bonded in a 5-coordinate geometry to two equivalent K1+, two Na1+, and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to one K1+, three Na1+, and one Al3+ atom. In the sixth H1- site, H1- is bonded in a 5-coordinate geometry to two equivalent K1+, two Na1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH3 by Materials Project

AlH3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Al3+ is bonded to six equivalent H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Al–H bond lengths are 1.72 Å. H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAlH5 by Materials Project

BaAlH5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to fourteen H1- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.05 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–H bond distances ranging from 1.70–1.82 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH3 by Materials Project

AlH3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Al3+ is bonded to six equivalent H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Al–H bond lengths are 1.72 Å. H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlH4 by Materials Project

NaAlH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Na–H bond distances ranging from 2.22–2.30 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Al–H bond distances ranging from 1.66–1.85 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Al3+ atom. In the second H1- site, H1- is bonded to three equivalent Na1+ and one Al3+ atom to form corner-sharing HNa3Al tetrahedra. In the third H1- site, H1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(AlH4)2 by Materials Project

Ca(AlH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.33–2.58 Å. Al3+ is bonded to six H1- atoms to form edge-sharing AlH6 octahedra. There are a spread of Al–H bond distances ranging from 1.68–1.83 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗