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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

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 in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ca–H bond distances ranging from 2.30–2.65 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 43°. 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 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms. In the fourth H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
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 OSTI2017

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 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.32–2.56 Å. 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 43–46°. There are a spread of Al–H bond distances ranging from 1.69–1.86 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 43–46°. There are a spread of Al–H bond distances ranging from 1.70–1.78 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted T-shaped geometry to two Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Al3+ atoms. In the ninth H1- site, H1- is bonded in a 1-coordinate geometry to three Ca2+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two 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 OSTI2019

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 7-coordinate geometry to eight H1- atoms. There are a spread of Ca–H bond distances ranging from 2.16–2.69 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 to five H1- atoms to form distorted corner-sharing AlH5 trigonal bipyramids. There are a spread of Al–H bond distances ranging from 1.64–1.94 Å. In the second Al3+ site, Al3+ is bonded to four H1- atoms to form corner-sharing AlH4 tetrahedra. There are a spread of Al–H bond distances ranging from 1.61–1.70 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted 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 distorted bent 120 degrees geometry to one Ca2+ and one Al3+ atom. 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 distorted single-bond geometry to two equivalent Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a distorted 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 OSTI2016

Materials Data on CaAlH5 (SG:19) by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗