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Title: Materials Data on CaB2(H7N)2 by Materials Project

Abstract

CaB2(NH7)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaB2(NH7)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 12-coordinate geometry to two equivalent N3- and ten H+0.71+ atoms. Both Ca–N bond lengths are 2.55 Å. There are a spread of Ca–H bond distances ranging from 2.44–2.75 Å. B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H+0.71+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are seven inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one Ca2+ and one B3- atom. In the fifth H+0.71+ site,more » H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom.« less

Publication Date:
Other Number(s):
mp-866308
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(H7N)2; B-Ca-H-N
OSTI Identifier:
1311550
DOI:
https://doi.org/10.17188/1311550

Citation Formats

The Materials Project. Materials Data on CaB2(H7N)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311550.
The Materials Project. Materials Data on CaB2(H7N)2 by Materials Project. United States. doi:https://doi.org/10.17188/1311550
The Materials Project. 2020. "Materials Data on CaB2(H7N)2 by Materials Project". United States. doi:https://doi.org/10.17188/1311550. https://www.osti.gov/servlets/purl/1311550. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1311550,
title = {Materials Data on CaB2(H7N)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaB2(NH7)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaB2(NH7)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 12-coordinate geometry to two equivalent N3- and ten H+0.71+ atoms. Both Ca–N bond lengths are 2.55 Å. There are a spread of Ca–H bond distances ranging from 2.44–2.75 Å. B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H+0.71+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are seven inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one Ca2+ and one B3- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1311550},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}