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Title: Materials Data on Ba2LiAl(CN2)4 by Materials Project

Abstract

LiBa2Al(CN2)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.14 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.92–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.83–3.13 Å. Al3+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Al–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometrymore » to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-1197768
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; Ba2LiAl(CN2)4; Al-Ba-C-Li-N
OSTI Identifier:
1757755
DOI:
https://doi.org/10.17188/1757755

Citation Formats

The Materials Project. Materials Data on Ba2LiAl(CN2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757755.
The Materials Project. Materials Data on Ba2LiAl(CN2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1757755
The Materials Project. 2020. "Materials Data on Ba2LiAl(CN2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1757755. https://www.osti.gov/servlets/purl/1757755. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757755,
title = {Materials Data on Ba2LiAl(CN2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBa2Al(CN2)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.14 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.92–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.83–3.13 Å. Al3+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Al–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) C–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Al3+, and one C4+ atom. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two Ba2+, and one C4+ atom.},
doi = {10.17188/1757755},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}