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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.33–2.52 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Ca2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH)2 by Materials Project

CaB2H2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaB2H2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted single-bond geometry to five H1- atoms. There are a spread of Ca–H bond distances ranging from 2.23–2.72 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to three H1- atoms. There is one shorter (1.40 Å) and two longer (1.79 Å) B–H bond length. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two B atoms. In the second H1- site, H1- is bonded to four equivalent Ca2+ and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing HCa4B2 octahedra. The corner-sharing octahedral tilt angles are 77°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to twelve H+0.50+ atoms to form distorted CaH12 cuboctahedra that share corners with two equivalent CaH12 cuboctahedra, edges with three equivalent CaH12 cuboctahedra, and edges with six BH4 tetrahedra. There are a spread of Ca–H bond distances ranging from 2.33–2.62 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with three equivalent CaH12 cuboctahedra. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with three equivalent CaH12 cuboctahedra. All B–H bond lengths are 1.23 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.30–2.49 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH)2 by Materials Project

CaB2H2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CaB2H2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent H1- atoms. All Ca–H bond lengths are 2.10 Å. B is bonded in a single-bond geometry to one H1- atom. The B–H bond length is 1.24 Å. H1- is bonded to three equivalent Ca2+ and one B atom to form a mixture of edge and corner-sharing HCa3B tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.49 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH)2 by Materials Project

CaB2H2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four CaB2H2 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.21 Å) and two longer (2.24 Å) Ca–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.26 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one B atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ca2+ is bonded to twelve H+0.50+ atoms to form CaH12 cuboctahedra that share edges with four equivalent CaH12 cuboctahedra and edges with six equivalent BH4 tetrahedra. There are a spread of Ca–H bond distances ranging from 2.32–2.60 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with three equivalent CaH12 cuboctahedra. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.49 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH)12 by Materials Project

CaB12H12 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and four Ca(BH)6 clusters. In each Ca(BH)6 cluster, Ca2+ is bonded in a 6-coordinate geometry to six H+0.83+ atoms. There are a spread of Ca–H bond distances ranging from 2.37–2.42 Å. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the third B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are three inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a water-like geometry to one Ca2+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a distorted water-like geometry to one Ca2+ and one B1- atom. In the third H+0.83+ site, H+0.83+ is bonded in a distorted water-like geometry to one Ca2+ and one B1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.31 Å) and four longer (2.42 Å) Ca–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BH4)2 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↗
DOE OSTI2020

Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.75 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom.

36 MATERIALS SCIENCE↗