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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2(BH)7 by Materials Project

(Li(BH)3)2BH crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two boranediylradical molecules and two Li(BH)3 ribbons oriented in the (1, 0, 0) direction. In each Li(BH)3 ribbon, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H1+ atoms. There are two shorter (2.00 Å) and two longer (2.29 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H1+ atoms. There are two shorter (2.21 Å) and two longer (2.26 Å) Li–H bond lengths. There are three inequivalent B+1.29- sites. In the first B+1.29- site, B+1.29- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the second B+1.29- site, B+1.29- is bonded in a single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the third B+1.29- site, B+1.29- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Li1+ and one B+1.29- atom. In the second H1+ site, H1+ is bonded in a 3-coordinate geometry to two Li1+ and one B+1.29- atom. In the third H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B+1.29- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2B12H26O7 by Materials Project

Li2(H2O)7(BH)12 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and four Li2(H2O)7 clusters. In each Li2(H2O)7 cluster, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent H+0.92+ sites. In the first H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent H+0.92+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent H+0.92+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H+0.92+ atoms.

36 MATERIALS SCIENCE↗