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

Abstract

CaB2H2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four CaB2H2 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.21 Å) and two longer (2.24 Å) Ca–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.26 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one B atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one B atom.

Publication Date:
Other Number(s):
mp-1078932
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:
1680570
DOI:
https://doi.org/10.17188/1680570

Citation Formats

The Materials Project. Materials Data on Ca(BH)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680570.
The Materials Project. Materials Data on Ca(BH)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680570
The Materials Project. 2020. "Materials Data on Ca(BH)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680570. https://www.osti.gov/servlets/purl/1680570. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1680570,
title = {Materials Data on Ca(BH)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaB2H2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four CaB2H2 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.21 Å) and two longer (2.24 Å) Ca–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.26 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one B atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one B atom.},
doi = {10.17188/1680570},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}