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Title: Materials Data on NaAlB14 by Materials Project

Abstract

NaAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to sixteen B atoms. There are a spread of Na–B bond distances ranging from 2.53–2.83 Å. Al is bonded to twelve B atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.09–2.46 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.88 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Na, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent Al and six B atoms. There is one shorter (1.83 Å) and one longer (1.85 Å) B–B bond length. In the fourth B site, B is bonded in a 7-coordinate geometry to one Na, two equivalent Al, and four B atoms. The B–B bond length is 2.15 Å. Inmore » the fifth B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. The B–B bond length is 1.76 Å.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-34763
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; NaAlB14; Al-B-Na
OSTI Identifier:
1206884
DOI:
10.17188/1206884

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaAlB14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206884.
Persson, Kristin, & Project, Materials. Materials Data on NaAlB14 by Materials Project. United States. doi:10.17188/1206884.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaAlB14 by Materials Project". United States. doi:10.17188/1206884. https://www.osti.gov/servlets/purl/1206884. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1206884,
title = {Materials Data on NaAlB14 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to sixteen B atoms. There are a spread of Na–B bond distances ranging from 2.53–2.83 Å. Al is bonded to twelve B atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.09–2.46 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.88 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Na, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent Al and six B atoms. There is one shorter (1.83 Å) and one longer (1.85 Å) B–B bond length. In the fourth B site, B is bonded in a 7-coordinate geometry to one Na, two equivalent Al, and four B atoms. The B–B bond length is 2.15 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. The B–B bond length is 1.76 Å.},
doi = {10.17188/1206884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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