Materials Data on Ca(BH)12 by Materials Project
Abstract
CaB12H12 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and four Ca(BH)6 clusters. In each Ca(BH)6 cluster, Ca2+ is bonded in a 6-coordinate geometry to six H+0.83+ atoms. There are a spread of Ca–H bond distances ranging from 2.37–2.42 Å. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the third B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are three inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a water-like geometry to one Ca2+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a distorted water-like geometry to one Ca2+ and one B1- atom. In the third H+0.83+ site, H+0.83+ is bonded in a distorted water-like geometry to one Ca2+ and one B1- atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1196257
- 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; Ca(BH)12; B-Ca-H
- OSTI Identifier:
- 1715481
- DOI:
- https://doi.org/10.17188/1715481
Citation Formats
The Materials Project. Materials Data on Ca(BH)12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1715481.
The Materials Project. Materials Data on Ca(BH)12 by Materials Project. United States. doi:https://doi.org/10.17188/1715481
The Materials Project. 2020.
"Materials Data on Ca(BH)12 by Materials Project". United States. doi:https://doi.org/10.17188/1715481. https://www.osti.gov/servlets/purl/1715481. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1715481,
title = {Materials Data on Ca(BH)12 by Materials Project},
author = {The Materials Project},
abstractNote = {CaB12H12 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and four Ca(BH)6 clusters. In each Ca(BH)6 cluster, Ca2+ is bonded in a 6-coordinate geometry to six H+0.83+ atoms. There are a spread of Ca–H bond distances ranging from 2.37–2.42 Å. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the third B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are three inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a water-like geometry to one Ca2+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a distorted water-like geometry to one Ca2+ and one B1- atom. In the third H+0.83+ site, H+0.83+ is bonded in a distorted water-like geometry to one Ca2+ and one B1- atom.},
doi = {10.17188/1715481},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}