U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3BH6 by Materials Project
Abstract
(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 amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-655001
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li3BH6; B-H-Li
- OSTI Identifier:
- 1281294
- DOI:
- https://doi.org/10.17188/1281294
Citation Formats
The Materials Project. Materials Data on Li3BH6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281294.
The Materials Project. Materials Data on Li3BH6 by Materials Project. United States. doi:https://doi.org/10.17188/1281294
The Materials Project. 2020.
"Materials Data on Li3BH6 by Materials Project". United States. doi:https://doi.org/10.17188/1281294. https://www.osti.gov/servlets/purl/1281294. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281294,
title = {Materials Data on Li3BH6 by Materials Project},
author = {The Materials Project},
abstractNote = {(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.},
doi = {10.17188/1281294},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}