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Title: Materials Data on Na2Al2B2O7 by Materials Project

Abstract

Na2Al2B2O7 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.81 Å) and six longer (2.92 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Na–O bond lengths are 2.45 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+ and two equivalent Al3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554041
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; Na2Al2B2O7; Al-B-Na-O
OSTI Identifier:
1267707
DOI:
10.17188/1267707

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2Al2B2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267707.
Persson, Kristin, & Project, Materials. Materials Data on Na2Al2B2O7 by Materials Project. United States. doi:10.17188/1267707.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2Al2B2O7 by Materials Project". United States. doi:10.17188/1267707. https://www.osti.gov/servlets/purl/1267707. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1267707,
title = {Materials Data on Na2Al2B2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2Al2B2O7 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.81 Å) and six longer (2.92 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Na–O bond lengths are 2.45 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+ and two equivalent Al3+ atoms.},
doi = {10.17188/1267707},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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