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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaBH4 by Materials Project

NaBH4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve equivalent H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.46–2.59 Å. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.23 Å. H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(BH)5 by Materials Project

Na2(BH)9BH crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four boranediylradical molecules and two Na2(BH)9 ribbons oriented in the (1, 0, 0) direction. In each Na2(BH)9 ribbon, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six H atoms. There are a spread of Na–H bond distances ranging from 2.09–2.61 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Na–H bond distances ranging from 2.40–2.70 Å. There are nine inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.19 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.20 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a 3-coordinate geometry to two Na and one B atom. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent Na and one B atom. In the third H site, H is bonded in a 2-coordinate geometry to two Na and one B atom. In the fourth H site, H is bonded in a linear geometry to one Na and one B atom. In the fifth H site, H is bonded in a linear geometry to one Na and one B atom. In the sixth H site, H is bonded in a distorted water-like geometry to one Na and one B atom. In the seventh H site, H is bonded in a distorted single-bond geometry to two Na and one B atom. In the eighth H site, H is bonded in a single-bond geometry to one Na and one B atom. In the ninth H site, H is bonded in a distorted single-bond geometry to one Na and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBH4 by Materials Project

NaBH4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve equivalent H+0.50+ atoms. All Na–H bond lengths are 2.53 Å. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.23 Å. H+0.50+ is bonded in a single-bond geometry to three equivalent Na1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(BH)6 by Materials Project

Na(BH)5BH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules and two Na(BH)5 clusters. In each Na(BH)5 cluster, Na is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Na–H bond distances ranging from 2.28–2.54 Å. There are five inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the second B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the third B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. There are five inequivalent H sites. In the first H site, H is bonded in a water-like geometry to one Na and one B atom. In the second H site, H is bonded in a water-like geometry to one Na and one B atom. In the third H site, H is bonded in a distorted water-like geometry to one Na and one B atom. In the fourth H site, H is bonded in a distorted single-bond geometry to two equivalent Na and one B atom. In the fifth H site, H is bonded in a water-like geometry to one Na and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBH4 by Materials Project

NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaBH4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.19–2.57 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBH4 by Materials Project

NaBH4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.26–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.28–2.54 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. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are six 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 Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two Na1+ 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 Na1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two Na1+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBH4 by Materials Project

NaBH4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent H+0.50+ atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Na–H bond lengths. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.23 Å. H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBH4 by Materials Project

NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.39–2.67 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 single-bond geometry to three equivalent Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom.

36 MATERIALS SCIENCE↗