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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaY(BH4)4 by Materials Project

NaY(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to six H+0.50+ atoms. There are two shorter (2.39 Å) and four longer (2.63 Å) Na–H bond lengths. Y3+ is bonded to twelve H+0.50+ atoms to form distorted YH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Y–H bond distances ranging from 2.31–2.36 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 a faceface with one YH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.24 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 a faceface with one YH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 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 one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two 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 one Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Na1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaY(BH4)4 by Materials Project

NaY(BH4)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.34–2.62 Å. Y3+ is bonded to twelve H+0.50+ atoms to form distorted YH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Y–H bond distances ranging from 2.31–2.39 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 a faceface with one YH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.24 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 a faceface with one YH12 cuboctahedra. There is one shorter (1.21 Å) and three longer (1.24 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 single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Na1+, one Y3+, and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Na1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.

36 MATERIALS SCIENCE↗