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Title: Materials Data on NaB3H8 by Materials Project

Abstract

NaB3H8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two NaB3H8 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six H1+ atoms. There are a spread of Na–H bond distances ranging from 2.24–2.64 Å. There are two inequivalent B3- sites. In the first 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. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.44 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted water-like geometry to one Na1+ and one B3- atom. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to one Na1+ and one B3- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Na1+ and one B3-more » atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one B3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1190348
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; NaB3H8; B-H-Na
OSTI Identifier:
1705672
DOI:
https://doi.org/10.17188/1705672

Citation Formats

The Materials Project. Materials Data on NaB3H8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705672.
The Materials Project. Materials Data on NaB3H8 by Materials Project. United States. doi:https://doi.org/10.17188/1705672
The Materials Project. 2019. "Materials Data on NaB3H8 by Materials Project". United States. doi:https://doi.org/10.17188/1705672. https://www.osti.gov/servlets/purl/1705672. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1705672,
title = {Materials Data on NaB3H8 by Materials Project},
author = {The Materials Project},
abstractNote = {NaB3H8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two NaB3H8 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six H1+ atoms. There are a spread of Na–H bond distances ranging from 2.24–2.64 Å. There are two inequivalent B3- sites. In the first 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. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.44 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted water-like geometry to one Na1+ and one B3- atom. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to one Na1+ and one B3- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Na1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one B3- atom.},
doi = {10.17188/1705672},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}