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Title: Materials Data on CaB2H3 by Materials Project

Abstract

CaBHBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four boron dihydride molecules and four CaBH ribbons oriented in the (1, 0, 0) direction. In each CaBH ribbon, Ca is bonded in a 2-coordinate geometry to two equivalent H atoms. Both Ca–H bond lengths are 2.02 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. H is bonded in a trigonal planar geometry to two equivalent Ca and one B atom.

Publication Date:
Other Number(s):
mp-1190960
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; CaB2H3; B-Ca-H
OSTI Identifier:
1676928
DOI:
https://doi.org/10.17188/1676928

Citation Formats

The Materials Project. Materials Data on CaB2H3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676928.
The Materials Project. Materials Data on CaB2H3 by Materials Project. United States. doi:https://doi.org/10.17188/1676928
The Materials Project. 2019. "Materials Data on CaB2H3 by Materials Project". United States. doi:https://doi.org/10.17188/1676928. https://www.osti.gov/servlets/purl/1676928. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1676928,
title = {Materials Data on CaB2H3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBHBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four boron dihydride molecules and four CaBH ribbons oriented in the (1, 0, 0) direction. In each CaBH ribbon, Ca is bonded in a 2-coordinate geometry to two equivalent H atoms. Both Ca–H bond lengths are 2.02 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. H is bonded in a trigonal planar geometry to two equivalent Ca and one B atom.},
doi = {10.17188/1676928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}