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

Abstract

CaB2H2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CaB2H2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent H1- atoms. All Ca–H bond lengths are 2.10 Å. B is bonded in a single-bond geometry to one H1- atom. The B–H bond length is 1.24 Å. H1- is bonded to three equivalent Ca2+ and one B atom to form a mixture of edge and corner-sharing HCa3B tetrahedra.

Publication Date:
Other Number(s):
mp-1017549
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca(BH)2; B-Ca-H
OSTI Identifier:
1349868
DOI:
https://doi.org/10.17188/1349868

Citation Formats

The Materials Project. Materials Data on Ca(BH)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1349868.
The Materials Project. Materials Data on Ca(BH)2 by Materials Project. United States. doi:https://doi.org/10.17188/1349868
The Materials Project. 2020. "Materials Data on Ca(BH)2 by Materials Project". United States. doi:https://doi.org/10.17188/1349868. https://www.osti.gov/servlets/purl/1349868. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1349868,
title = {Materials Data on Ca(BH)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaB2H2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CaB2H2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent H1- atoms. All Ca–H bond lengths are 2.10 Å. B is bonded in a single-bond geometry to one H1- atom. The B–H bond length is 1.24 Å. H1- is bonded to three equivalent Ca2+ and one B atom to form a mixture of edge and corner-sharing HCa3B tetrahedra.},
doi = {10.17188/1349868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}