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DOE OSTI2020

Materials Data on LiB3H18N5 by Materials Project

Li(NH3)4(BH)3NH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, twelve boranediylradical molecules, and four Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N+2.80- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.13 Å. There are four inequivalent N+2.80- sites. In the first N+2.80- site, N+2.80- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and three H+0.89+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.89+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.89+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.89+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are twelve inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the seventh H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the eighth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the ninth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the tenth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the eleventh H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom. In the twelfth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one N+2.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BH6N by Materials Project

Li2BH4NH2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to one N3- and seven H+0.67+ atoms. The Li–N bond length is 2.14 Å. There are a spread of Li–H bond distances ranging from 2.00–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent N3- and one H+0.67+ atom. There are a spread of Li–N bond distances ranging from 2.06–2.18 Å. The Li–H bond length is 2.19 Å. B3- is bonded in a tetrahedral geometry to four H+0.67+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted water-like geometry to four Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the second H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBH6N by Materials Project

LiBNH6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two LiBNH6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one N2- and six H+0.67+ atoms to form distorted LiH6N hexagonal pyramids that share edges with three BH4 tetrahedra. The Li–N bond length is 2.11 Å. There are a spread of Li–H bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one N2- and six H+0.67+ atoms. The Li–N bond length is 2.10 Å. There are a spread of Li–H bond distances ranging from 2.01–2.17 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share edges with two equivalent LiH6N hexagonal pyramids. 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 to four H+0.67+ atoms to form BH4 tetrahedra that share an edgeedge with one LiH6N hexagonal pyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are twelve inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the second H+0.67+ site, H+0.67+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the seventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the eighth H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the ninth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the tenth H+0.67+ site, H+0.67+ is bonded in a 1-coordinate geometry to two Li1+ and one B3- atom. In the eleventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom.

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↗
DOE OSTI2020

Materials Data on LiB(H3N)4 by Materials Project

Li(NH2)4BH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four BH4 clusters and four Li(NH2)4 clusters. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four H+0.67+ atoms. There is two shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In each Li(NH2)4 cluster, Li1+ is bonded in a distorted tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.14 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBH5N by Materials Project

LiNH2BH3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two LiNH2BH3 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to one N3- and five H1+ atoms. The Li–N bond length is 2.03 Å. There are a spread of Li–H bond distances ranging from 1.99–2.20 Å. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB6H21N5 by Materials Project

Li(NH3)4(BH)6NH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, twenty-four boranediylradical molecules, and four Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N+2.80- atoms. There are a spread of Li–N bond distances ranging from 2.12–2.16 Å. There are four inequivalent N+2.80- sites. In the first N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H+0.90+ sites. In the first H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the second H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the third H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the fourth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the fifth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the sixth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the seventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the eighth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the ninth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the tenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the eleventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the twelfth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4BH10N3 by Materials Project

Li4BN3H10 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and four H+0.80+ atoms. Both Li–N bond lengths are 2.12 Å. There are two shorter (2.03 Å) and two longer (2.19 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.11 Å) and two longer (2.18 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a distorted water-like geometry to four Li1+ and two H+0.80+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB(H4N)2 by Materials Project

LiB(NH4)2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of two LiB(NH4)2 ribbons oriented in the (-1, 1, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two N3- and four H1+ atoms. There are one shorter (2.10 Å) and one longer (2.13 Å) Li–N bond lengths. There are a spread of Li–H bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two N3- and four H1+ atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Li–N bond lengths. There are a spread of Li–H bond distances ranging from 1.92–2.12 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the third H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB2H11N2 by Materials Project

LiB2N2H11 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiB2N2H11 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.05 Å. There are a spread of Li–H bond distances ranging from 1.99–2.25 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. All B–H bond lengths are 1.22 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There is one shorter (1.24 Å) and two longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the seventh H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the ninth H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2B2H9N by Materials Project

Li2B2NH9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one N3- and five H+0.78+ atoms. The Li–N bond length is 2.01 Å. There are a spread of Li–H bond distances ranging from 1.96–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H+0.78+ atoms. There are a spread of Li–H bond distances ranging from 1.99–2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H+0.78+ atoms. The B–N bond length is 1.54 Å. There is two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.78+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H+0.78+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the third H+0.78+ site, H+0.78+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom.

36 MATERIALS SCIENCE↗