skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaB2(H5N)2 by Materials Project

Abstract

Ca(NH2BH3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ca(NH2BH3)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six H1+ atoms. Both Ca–N bond lengths are 2.47 Å. There are a spread of Ca–H bond distances ranging from 2.35–2.40 Å. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. N3- is bonded in a 3-coordinate geometry to one Ca2+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the fifth H1+ site,more » H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom.« less

Publication Date:
Other Number(s):
mp-1103502
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; CaB2(H5N)2; B-Ca-H-N
OSTI Identifier:
1694853
DOI:
https://doi.org/10.17188/1694853

Citation Formats

The Materials Project. Materials Data on CaB2(H5N)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694853.
The Materials Project. Materials Data on CaB2(H5N)2 by Materials Project. United States. doi:https://doi.org/10.17188/1694853
The Materials Project. 2020. "Materials Data on CaB2(H5N)2 by Materials Project". United States. doi:https://doi.org/10.17188/1694853. https://www.osti.gov/servlets/purl/1694853. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1694853,
title = {Materials Data on CaB2(H5N)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(NH2BH3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ca(NH2BH3)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six H1+ atoms. Both Ca–N bond lengths are 2.47 Å. There are a spread of Ca–H bond distances ranging from 2.35–2.40 Å. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. N3- is bonded in a 3-coordinate geometry to one Ca2+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom.},
doi = {10.17188/1694853},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}