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Title: Materials Data on B3H12N by Materials Project

Abstract

B3H8NH4 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four ammonium molecules and four B3H8 clusters. In each B3H8 cluster, there are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.45 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. 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 an L-shaped geometry to two B3- atoms.

Publication Date:
Other Number(s):
mp-1200862
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; B3H12N; B-H-N
OSTI Identifier:
1727009
DOI:
https://doi.org/10.17188/1727009

Citation Formats

The Materials Project. Materials Data on B3H12N by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727009.
The Materials Project. Materials Data on B3H12N by Materials Project. United States. doi:https://doi.org/10.17188/1727009
The Materials Project. 2019. "Materials Data on B3H12N by Materials Project". United States. doi:https://doi.org/10.17188/1727009. https://www.osti.gov/servlets/purl/1727009. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1727009,
title = {Materials Data on B3H12N by Materials Project},
author = {The Materials Project},
abstractNote = {B3H8NH4 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four ammonium molecules and four B3H8 clusters. In each B3H8 cluster, there are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.45 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. 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 an L-shaped geometry to two B3- atoms.},
doi = {10.17188/1727009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}