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Title: Materials Data on Ba14Na14LiN6 by Materials Project

Abstract

Na14LiBa14N6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two 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 (3.65 Å) and three longer (4.00 Å) Na–Na bond lengths. All Na–Ba bond lengths are 4.39 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to four equivalent Na and four equivalent Ba atoms. All Na–Ba bond lengths are 4.15 Å. Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent Ba sites. In the first 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 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four equivalent Na and one N atom. The Ba–N bond length is 2.51 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.

Publication Date:
Other Number(s):
mp-645662
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; Ba14Na14LiN6; Ba-Li-N-Na
OSTI Identifier:
1280565
DOI:
10.17188/1280565

Citation Formats

The Materials Project. Materials Data on Ba14Na14LiN6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280565.
The Materials Project. Materials Data on Ba14Na14LiN6 by Materials Project. United States. doi:10.17188/1280565.
The Materials Project. 2020. "Materials Data on Ba14Na14LiN6 by Materials Project". United States. doi:10.17188/1280565. https://www.osti.gov/servlets/purl/1280565. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1280565,
title = {Materials Data on Ba14Na14LiN6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na14LiBa14N6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two 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 (3.65 Å) and three longer (4.00 Å) Na–Na bond lengths. All Na–Ba bond lengths are 4.39 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to four equivalent Na and four equivalent Ba atoms. All Na–Ba bond lengths are 4.15 Å. Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent Ba sites. In the first 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 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four equivalent Na and one N atom. The Ba–N bond length is 2.51 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.},
doi = {10.17188/1280565},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

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