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

Abstract

Ca(BH4)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.49 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom.

Authors:
Publication Date:
Other Number(s):
mp-1191012
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:
1695794
DOI:
https://doi.org/10.17188/1695794

Citation Formats

The Materials Project. Materials Data on Ca(BH4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695794.
The Materials Project. Materials Data on Ca(BH4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1695794
The Materials Project. 2020. "Materials Data on Ca(BH4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1695794. https://www.osti.gov/servlets/purl/1695794. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1695794,
title = {Materials Data on Ca(BH4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(BH4)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.49 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom.},
doi = {10.17188/1695794},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}