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

Abstract

KLaSi(CN2)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.94–3.14 Å. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.54–2.76 Å. Si4+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.27 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 (1.20 Å) and one longer (1.27 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+, one La3+, one Si4+, and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one La3+, and onemore » C4+ atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one La3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one La3+, one Si4+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-567129
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; KLaSi(CN2)4; C-K-La-N-Si
OSTI Identifier:
1273714
DOI:
10.17188/1273714

Citation Formats

The Materials Project. Materials Data on KLaSi(CN2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273714.
The Materials Project. Materials Data on KLaSi(CN2)4 by Materials Project. United States. doi:10.17188/1273714.
The Materials Project. 2020. "Materials Data on KLaSi(CN2)4 by Materials Project". United States. doi:10.17188/1273714. https://www.osti.gov/servlets/purl/1273714. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1273714,
title = {Materials Data on KLaSi(CN2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KLaSi(CN2)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.94–3.14 Å. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.54–2.76 Å. Si4+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.27 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 (1.20 Å) and one longer (1.27 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+, one La3+, one Si4+, and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one La3+, and one C4+ atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one La3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one La3+, one Si4+, and one C4+ atom.},
doi = {10.17188/1273714},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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