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Title: Materials Data on Na3B6NO13 by Materials Project

Abstract

Na3B6NO13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.88 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.75 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.66 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with twomore » equivalent NaO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558548
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; Na3B6NO13; B-N-Na-O
OSTI Identifier:
1270389
DOI:
10.17188/1270389

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3B6NO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270389.
Persson, Kristin, & Project, Materials. Materials Data on Na3B6NO13 by Materials Project. United States. doi:10.17188/1270389.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3B6NO13 by Materials Project". United States. doi:10.17188/1270389. https://www.osti.gov/servlets/purl/1270389. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270389,
title = {Materials Data on Na3B6NO13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3B6NO13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.88 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.75 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.66 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.},
doi = {10.17188/1270389},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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