Materials Data on Li3BH6 by Materials Project
Abstract
Li3BH6 is Sylvanite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 1.81–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 1.80–1.97 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 1.81–2.01 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six H atoms. There is four shorter (1.44 Å) and two longer (1.45 Å) B–H bond length. In the second B3- site, B3- is bonded in an octahedral geometry to six H atoms. There is four shorter (1.45 Å) and two longer (1.47 Å) B–H bond length. There are six inequivalent H sites. In the first H site, H is bonded in a 4-coordinate geometry to three Li1+ and one B3- atom. In the secondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1180675
- 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:
- 1758947
- DOI:
- https://doi.org/10.17188/1758947
Citation Formats
The Materials Project. Materials Data on Li3BH6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1758947.
The Materials Project. Materials Data on Li3BH6 by Materials Project. United States. doi:https://doi.org/10.17188/1758947
The Materials Project. 2020.
"Materials Data on Li3BH6 by Materials Project". United States. doi:https://doi.org/10.17188/1758947. https://www.osti.gov/servlets/purl/1758947. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758947,
title = {Materials Data on Li3BH6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3BH6 is Sylvanite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 1.81–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 1.80–1.97 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Li–H bond distances ranging from 1.81–2.01 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six H atoms. There is four shorter (1.44 Å) and two longer (1.45 Å) B–H bond length. In the second B3- site, B3- is bonded in an octahedral geometry to six H atoms. There is four shorter (1.45 Å) and two longer (1.47 Å) B–H bond length. There are six inequivalent H sites. In the first H site, H is bonded in a 4-coordinate geometry to three Li1+ and one B3- atom. In the second H site, H is bonded to three Li1+ and one B3- atom to form a mixture of distorted edge and corner-sharing HLi3B trigonal pyramids. In the third H site, H is bonded in a 4-coordinate geometry to three Li1+ and one B3- atom. In the fourth H site, H is bonded to three Li1+ and one B3- atom to form a mixture of distorted edge and corner-sharing HLi3B trigonal pyramids. In the fifth H site, H is bonded in a 3-coordinate geometry to three Li1+ and one B3- atom. In the sixth H site, H is bonded in a 4-coordinate geometry to three Li1+ and one B3- atom.},
doi = {10.17188/1758947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2020},
month = {Thu Sep 03 00:00:00 EDT 2020}
}