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

Title: Materials Data on BH6N by Materials Project

Abstract

NH3BH3 is Tungsten structured and crystallizes in the orthorhombic Imm2 space group. The structure is zero-dimensional and consists of two NH3BH3 clusters. B3- is bonded in a 5-coordinate geometry to one N3- and four H1+ atoms. The B–N bond length is 1.46 Å. There is two shorter (1.23 Å) and two longer (1.25 Å) B–H bond length. N3- is bonded in a trigonal planar geometry to one B3- and two equivalent H1+ atoms. Both N–H bond lengths are 1.01 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

Authors:
Publication Date:
Other Number(s):
mp-1228633
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BH6N; B-H-N
OSTI Identifier:
1689325
DOI:
https://doi.org/10.17188/1689325

Citation Formats

The Materials Project. Materials Data on BH6N by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689325.
The Materials Project. Materials Data on BH6N by Materials Project. United States. doi:https://doi.org/10.17188/1689325
The Materials Project. 2019. "Materials Data on BH6N by Materials Project". United States. doi:https://doi.org/10.17188/1689325. https://www.osti.gov/servlets/purl/1689325. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1689325,
title = {Materials Data on BH6N by Materials Project},
author = {The Materials Project},
abstractNote = {NH3BH3 is Tungsten structured and crystallizes in the orthorhombic Imm2 space group. The structure is zero-dimensional and consists of two NH3BH3 clusters. B3- is bonded in a 5-coordinate geometry to one N3- and four H1+ atoms. The B–N bond length is 1.46 Å. There is two shorter (1.23 Å) and two longer (1.25 Å) B–H bond length. N3- is bonded in a trigonal planar geometry to one B3- and two equivalent H1+ atoms. Both N–H bond lengths are 1.01 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1689325},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}