Materials Data on Li3BH6 by Materials Project
(Li3BH5)2H2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule and one Li3BH5 sheet oriented in the (0, 1, 0) direction. In the Li3BH5 sheet, there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 1.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to one B3- and one H atom. The Li–B bond length is 2.30 Å. The Li–H bond length is 1.89 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two H atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Li–H bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Li–H bond length. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two H atoms. There is one shorter (1.85 Å) and one longer (1.95 Å) Li–H bond length. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.89–1.96 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 2-coordinate geometry to one Li1+ and two H atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H atoms. All B–H bond lengths are 1.23 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a 2-coordinate geometry to two Li1+ atoms. In the second H site, H is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H site, H is bonded in a single-bond geometry to one B3- atom. In the fourth H site, H is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the fifth H site, H is bonded in a single-bond geometry to one B3- atom. In the sixth H site, H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.77 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the eighth H site, H is bonded in a single-bond geometry to one B3- atom. In the ninth H site, H is bonded in an L-shaped geometry to one Li1+ and one H atom. In the tenth H site, H is bonded in a 4-coordinate geometry to four Li1+ atoms.
- 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:
- 1281294
- Report Number(s):
- mp-655001
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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