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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1664059
- Report Number(s):
- mp-1210763
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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