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Title: Materials Data on Ca(BH4)2 by Materials Project

Abstract

Ca(BH4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two CaB2H6 ribbons oriented in the (0, 0, 1) direction. In each CaB2H6 ribbon, Ca2+ is bonded in a 8-coordinate geometry to two equivalent B3- and six H+0.50+ atoms. Both Ca–B bond lengths are 2.78 Å. There are a spread of Ca–H bond distances ranging from 2.37–2.58 Å. B3- is bonded in a trigonal planar geometry to one Ca2+ and three H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.23 Å. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Ca2+ and one B3- atom.

Authors:
Publication Date:
Other Number(s):
mp-1191424
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(BH4)2; B-Ca-H
OSTI Identifier:
1655317
DOI:
https://doi.org/10.17188/1655317

Citation Formats

The Materials Project. Materials Data on Ca(BH4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655317.
The Materials Project. Materials Data on Ca(BH4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1655317
The Materials Project. 2019. "Materials Data on Ca(BH4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1655317. https://www.osti.gov/servlets/purl/1655317. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1655317,
title = {Materials Data on Ca(BH4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(BH4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two CaB2H6 ribbons oriented in the (0, 0, 1) direction. In each CaB2H6 ribbon, Ca2+ is bonded in a 8-coordinate geometry to two equivalent B3- and six H+0.50+ atoms. Both Ca–B bond lengths are 2.78 Å. There are a spread of Ca–H bond distances ranging from 2.37–2.58 Å. B3- is bonded in a trigonal planar geometry to one Ca2+ and three H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.23 Å. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Ca2+ and one B3- atom.},
doi = {10.17188/1655317},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}