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Title: Materials Data on Ba14Na11Li5N6 by Materials Project

Abstract

Na11Li5Ba14N6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. There are three shorter (3.81 Å) and three longer (4.03 Å) Na–Na bond lengths. There are three shorter (4.38 Å) and three longer (4.42 Å) Na–Ba bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to two equivalent Na, two equivalent Li, and four Ba atoms. Both Na–Li bond lengths are 3.60 Å. There are two shorter (4.07 Å) and two longer (4.25 Å) Na–Ba bond lengths. In the third Na site, Na is bonded to six equivalent Ba atoms to form NaBa6 octahedra that share faces with four equivalent LiBa3Na3 octahedra. All Na–Ba bond lengths are 3.84 Å. There are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Na and three equivalent Ba atoms to form distorted LiBa3Na3 octahedra that share corners with six equivalent LiBa3Na3 octahedra and a faceface with one NaBa6 octahedra. The corner-sharing octahedra tilt angles range from 39–82°. All Li–Ba bond lengths are 3.84 Å. Inmore » the second Li site, Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.60 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to three Na, two equivalent Li, and one N atom. The Ba–N bond length is 2.50 Å. In the second Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.70 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.72 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-645700
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; Ba14Na11Li5N6; Ba-Li-N-Na
OSTI Identifier:
1280575
DOI:
10.17188/1280575

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba14Na11Li5N6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280575.
Persson, Kristin, & Project, Materials. Materials Data on Ba14Na11Li5N6 by Materials Project. United States. doi:10.17188/1280575.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba14Na11Li5N6 by Materials Project". United States. doi:10.17188/1280575. https://www.osti.gov/servlets/purl/1280575. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280575,
title = {Materials Data on Ba14Na11Li5N6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na11Li5Ba14N6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. There are three shorter (3.81 Å) and three longer (4.03 Å) Na–Na bond lengths. There are three shorter (4.38 Å) and three longer (4.42 Å) Na–Ba bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to two equivalent Na, two equivalent Li, and four Ba atoms. Both Na–Li bond lengths are 3.60 Å. There are two shorter (4.07 Å) and two longer (4.25 Å) Na–Ba bond lengths. In the third Na site, Na is bonded to six equivalent Ba atoms to form NaBa6 octahedra that share faces with four equivalent LiBa3Na3 octahedra. All Na–Ba bond lengths are 3.84 Å. There are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Na and three equivalent Ba atoms to form distorted LiBa3Na3 octahedra that share corners with six equivalent LiBa3Na3 octahedra and a faceface with one NaBa6 octahedra. The corner-sharing octahedra tilt angles range from 39–82°. All Li–Ba bond lengths are 3.84 Å. In the second Li site, Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.60 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to three Na, two equivalent Li, and one N atom. The Ba–N bond length is 2.50 Å. In the second Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.70 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.72 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.},
doi = {10.17188/1280575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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