U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li(BH)6 by Materials Project
Abstract
Li(BH)4(BH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and four Li(BH)4 clusters. In each Li(BH)4 cluster, Li is bonded in a 5-coordinate geometry to four H atoms. There are a spread of Li–H bond distances ranging from 1.94–2.26 Å. There are four inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. There are four inequivalent H sites. In the first H site, H is bonded in a bent 120 degrees geometry to one Li and one B atom. In the second H site, H is bonded in a distorted L-shaped geometry to one Li and one B atom. In the third H site, Hmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211362
- 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; Li(BH)6; B-H-Li
- OSTI Identifier:
- 1687061
- DOI:
- https://doi.org/10.17188/1687061
Citation Formats
The Materials Project. Materials Data on Li(BH)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1687061.
The Materials Project. Materials Data on Li(BH)6 by Materials Project. United States. doi:https://doi.org/10.17188/1687061
The Materials Project. 2020.
"Materials Data on Li(BH)6 by Materials Project". United States. doi:https://doi.org/10.17188/1687061. https://www.osti.gov/servlets/purl/1687061. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1687061,
title = {Materials Data on Li(BH)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li(BH)4(BH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and four Li(BH)4 clusters. In each Li(BH)4 cluster, Li is bonded in a 5-coordinate geometry to four H atoms. There are a spread of Li–H bond distances ranging from 1.94–2.26 Å. There are four inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. There are four inequivalent H sites. In the first H site, H is bonded in a bent 120 degrees geometry to one Li and one B atom. In the second H site, H is bonded in a distorted L-shaped geometry to one Li and one B atom. In the third H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the fourth H site, H is bonded in a water-like geometry to one Li and one B atom.},
doi = {10.17188/1687061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}