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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on B3H7N by Materials Project

B3NH7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B3NH7 clusters. there are three inequivalent B1- sites. In the first B1- site, B1- is bonded to one N2- and three H+0.71+ atoms to form distorted BH3N tetrahedra that share a cornercorner with one BH4 tetrahedra and an edgeedge with one BH3N tetrahedra. The B–N bond length is 1.49 Å. There are a spread of B–H bond distances ranging from 1.20–1.38 Å. In the second B1- site, B1- is bonded to four H+0.71+ atoms to form corner-sharing BH4 tetrahedra. There are a spread of B–H bond distances ranging from 1.19–1.33 Å. In the third B1- site, B1- is bonded to one N2- and three H+0.71+ atoms to form distorted BH3N tetrahedra that share a cornercorner with one BH4 tetrahedra and an edgeedge with one BH3N tetrahedra. The B–N bond length is 1.48 Å. There are a spread of B–H bond distances ranging from 1.20–1.38 Å. N2- is bonded in a 2-coordinate geometry to two B1- atoms. There are seven inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a water-like geometry to two B1- atoms. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.71+ site, H+0.71+ is bonded in a distorted L-shaped geometry to two B1- atoms. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a water-like geometry to two B1- atoms. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B1- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiMn(BH4)4 by Materials Project

RbLiMn(BH4)4 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of two RbLiMn(BH4)4 sheets oriented in the (1, 0, 0) direction. Rb1+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Rb–H bond distances ranging from 2.93–3.07 Å. Li1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 2.04–2.18 Å. Mn2+ is bonded to eight H+0.50+ atoms to form distorted MnH8 hexagonal bipyramids that share edges with four BH4 tetrahedra. There are a spread of Mn–H bond distances ranging from 1.98–2.07 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 an edgeedge with one MnH8 hexagonal bipyramid. There are a spread of B–H bond distances ranging from 1.22–1.25 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MnH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two 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 Rb1+, one Li1+, one Mn2+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to one Rb1+, one Li1+, and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZnB(H2Cl)2 by Materials Project

KZnB(H2Cl)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to two H+0.50+ and five Cl1- atoms. There are one shorter (2.79 Å) and one longer (2.83 Å) K–H bond lengths. There are a spread of K–Cl bond distances ranging from 3.25–3.65 Å. Zn2+ is bonded to two equivalent H+0.50+ and two Cl1- atoms to form distorted ZnH2Cl2 tetrahedra that share an edgeedge with one BH4 tetrahedra. Both Zn–H bond lengths are 1.85 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Zn–Cl bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one ZnH2Cl2 tetrahedra. There is two shorter (1.21 Å) and two longer (1.26 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 one K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ce4B12(H12Cl)4 by Materials Project

Li3Ce4B12(H12Cl)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H+0.50+ atoms. There are two shorter (1.97 Å) and two longer (2.16 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.99–2.16 Å. There are two inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded to nine H+0.50+ and three Cl1- atoms to form distorted CeH9Cl3 cuboctahedra that share an edgeedge with one CeH9Cl3 cuboctahedra and faces with three BH4 tetrahedra. There are a spread of Ce–H bond distances ranging from 2.38–2.46 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–2.99 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded in a 12-coordinate geometry to nine H+0.50+ and three Cl1- atoms. There are a spread of Ce–H bond distances ranging from 2.31–2.57 Å. There are a spread of Ce–Cl bond distances ranging from 2.93–2.96 Å. There are six 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 CeH9Cl3 cuboctahedra. There is one shorter (1.21 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 CeH9Cl3 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one CeH9Cl3 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the fourth 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 fifth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the sixth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.25 Å. There are twenty-four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ce+3.25+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the seventeenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the eighteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the nineteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the twentieth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the twenty-first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ce+3.25+ and one B3- atom. In the twenty-second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the twenty-third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ce+3.25+ and one B3- atom. In the twenty-fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ce+3.25+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ce+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBH7N by Materials Project

Li(NH3)BH4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Li(NH3)BH4 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 7-coordinate geometry to one N3- and four H+0.71+ atoms. The Li–N bond length is 2.07 Å. There are a spread of Li–H bond distances ranging from 2.03–2.11 Å. B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+ and three H+0.71+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom.

36 MATERIALS SCIENCE↗