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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaAlH5 by Materials Project

CaAlH5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Ca–H bond distances ranging from 2.17–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Ca–H bond distances ranging from 2.14–2.25 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted trigonal bipyramidal geometry to five H1- atoms. There are a spread of Al–H bond distances ranging from 1.64–1.84 Å. In the second Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Al–H bond distances ranging from 1.62–2.15 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the sixth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ atoms. In the seventh H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the ninth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ atoms. In the tenth H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAlH5 by Materials Project

CaAlH5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded to twelve H1- atoms to form distorted CaH12 cuboctahedra that share corners with four equivalent CaH12 cuboctahedra, corners with two equivalent AlH6 octahedra, edges with four equivalent CaH12 cuboctahedra, an edgeedge with one AlH6 octahedra, faces with two equivalent CaH12 cuboctahedra, and faces with three equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ca–H bond distances ranging from 2.34–2.66 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent CaH12 cuboctahedra, corners with two equivalent AlH6 octahedra, an edgeedge with one CaH12 cuboctahedra, and faces with three equivalent CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–H bond distances ranging from 1.69–1.79 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and 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↗
DOE OSTI2020

Materials Data on Ca(AlH4)2 by Materials Project

Ca(AlH4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six H1- atoms to form CaH6 octahedra that share corners with six AlH4 tetrahedra. All Ca–H bond lengths are 2.20 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent H1- atoms to form CaH6 octahedra that share corners with six equivalent AlH4 tetrahedra. All Ca–H bond lengths are 2.19 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.31 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share a cornercorner with one CaH6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Al–H bond distances ranging from 1.61–1.63 Å. In the second Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share a cornercorner with one CaH6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is one shorter (1.61 Å) and three longer (1.63 Å) Al–H bond length. In the third Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share a cornercorner with one CaH6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–H bond distances ranging from 1.61–1.64 Å. There are twelve inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the ninth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the eleventh H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the twelfth H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗