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Title: Materials Data on LiZnSi3(C4N)4 by Materials Project

Abstract

LiZnSi3(C4N)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two LiZnSi3(C4N)4 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 6-coordinate geometry to three C+0.19- and three N3- atoms. There are a spread of Li–C bond distances ranging from 2.28–2.54 Å. There are a spread of Li–N bond distances ranging from 2.09–2.51 Å. Zn2+ is bonded in a distorted T-shaped geometry to one C+0.19- and two N3- atoms. The Zn–C bond length is 1.88 Å. There are one shorter (2.00 Å) and one longer (2.14 Å) Zn–N bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an L-shaped geometry to two C+0.19- atoms. There is one shorter (1.81 Å) and one longer (1.88 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C+0.19- and one N3- atom. There is one shorter (1.86 Å) and one longer (1.93 Å) Si–C bond length. The Si–N bond length is 1.73 Å. In the third Si4+ site, Si4+ is bonded in a water-like geometry to one C+0.19- and one N3- atom. The Si–C bond length ismore » 1.79 Å. The Si–N bond length is 1.75 Å. There are sixteen inequivalent C+0.19- sites. In the first C+0.19- site, C+0.19- is bonded in a 3-coordinate geometry to three C+0.19- atoms. There are a spread of C–C bond distances ranging from 1.27–1.54 Å. In the second C+0.19- site, C+0.19- is bonded in a distorted single-bond geometry to one Si4+ and two C+0.19- atoms. The C–C bond length is 1.33 Å. In the third C+0.19- site, C+0.19- is bonded in a 2-coordinate geometry to two C+0.19- atoms. In the fourth C+0.19- site, C+0.19- is bonded in a linear geometry to two C+0.19- atoms. There is one shorter (1.24 Å) and one longer (1.33 Å) C–C bond length. In the fifth C+0.19- site, C+0.19- is bonded in a linear geometry to two C+0.19- atoms. The C–C bond length is 1.25 Å. In the sixth C+0.19- site, C+0.19- is bonded in a distorted linear geometry to one Si4+ and one C+0.19- atom. In the seventh C+0.19- site, C+0.19- is bonded in a distorted trigonal planar geometry to one Si4+, one C+0.19-, and one N3- atom. The C–C bond length is 1.38 Å. The C–N bond length is 1.39 Å. In the eighth C+0.19- site, C+0.19- is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the ninth C+0.19- site, C+0.19- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one C+0.19- atom. The C–C bond length is 1.25 Å. In the tenth C+0.19- site, C+0.19- is bonded in a linear geometry to two C+0.19- atoms. The C–C bond length is 1.34 Å. In the eleventh C+0.19- site, C+0.19- is bonded in a linear geometry to two C+0.19- atoms. The C–C bond length is 1.24 Å. In the twelfth C+0.19- site, C+0.19- is bonded in a distorted linear geometry to one Zn2+ and one C+0.19- atom. In the thirteenth C+0.19- site, C+0.19- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and two N3- atoms. Both C–N bond lengths are 1.36 Å. In the fourteenth C+0.19- site, C+0.19- is bonded in a 3-coordinate geometry to one Li1+ and two C+0.19- atoms. In the fifteenth C+0.19- site, C+0.19- is bonded in a distorted trigonal planar geometry to one C+0.19- and two N3- atoms. The C–C bond length is 1.39 Å. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. In the sixteenth C+0.19- site, C+0.19- is bonded in a bent 150 degrees geometry to two C+0.19- atoms. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Zn2+, and two Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Li1+ and two C+0.19- atoms. In the third N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to one Li1+, one Zn2+, and two C+0.19- atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two C+0.19- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1182794
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiZnSi3(C4N)4; C-Li-N-Si-Zn
OSTI Identifier:
1713343
DOI:
https://doi.org/10.17188/1713343

Citation Formats

The Materials Project. Materials Data on LiZnSi3(C4N)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1713343.
The Materials Project. Materials Data on LiZnSi3(C4N)4 by Materials Project. United States. doi:https://doi.org/10.17188/1713343
The Materials Project. 2019. "Materials Data on LiZnSi3(C4N)4 by Materials Project". United States. doi:https://doi.org/10.17188/1713343. https://www.osti.gov/servlets/purl/1713343. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1713343,
title = {Materials Data on LiZnSi3(C4N)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiZnSi3(C4N)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two LiZnSi3(C4N)4 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 6-coordinate geometry to three C+0.19- and three N3- atoms. There are a spread of Li–C bond distances ranging from 2.28–2.54 Å. There are a spread of Li–N bond distances ranging from 2.09–2.51 Å. Zn2+ is bonded in a distorted T-shaped geometry to one C+0.19- and two N3- atoms. The Zn–C bond length is 1.88 Å. There are one shorter (2.00 Å) and one longer (2.14 Å) Zn–N bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an L-shaped geometry to two C+0.19- atoms. There is one shorter (1.81 Å) and one longer (1.88 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C+0.19- and one N3- atom. There is one shorter (1.86 Å) and one longer (1.93 Å) Si–C bond length. The Si–N bond length is 1.73 Å. In the third Si4+ site, Si4+ is bonded in a water-like geometry to one C+0.19- and one N3- atom. The Si–C bond length is 1.79 Å. The Si–N bond length is 1.75 Å. There are sixteen inequivalent C+0.19- sites. In the first C+0.19- site, C+0.19- is bonded in a 3-coordinate geometry to three C+0.19- atoms. There are a spread of C–C bond distances ranging from 1.27–1.54 Å. In the second C+0.19- site, C+0.19- is bonded in a distorted single-bond geometry to one Si4+ and two C+0.19- atoms. The C–C bond length is 1.33 Å. In the third C+0.19- site, C+0.19- is bonded in a 2-coordinate geometry to two C+0.19- atoms. In the fourth C+0.19- site, C+0.19- is bonded in a linear geometry to two C+0.19- atoms. There is one shorter (1.24 Å) and one longer (1.33 Å) C–C bond length. In the fifth C+0.19- site, C+0.19- is bonded in a linear geometry to two C+0.19- atoms. The C–C bond length is 1.25 Å. In the sixth C+0.19- site, C+0.19- is bonded in a distorted linear geometry to one Si4+ and one C+0.19- atom. In the seventh C+0.19- site, C+0.19- is bonded in a distorted trigonal planar geometry to one Si4+, one C+0.19-, and one N3- atom. The C–C bond length is 1.38 Å. The C–N bond length is 1.39 Å. In the eighth C+0.19- site, C+0.19- is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the ninth C+0.19- site, C+0.19- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one C+0.19- atom. The C–C bond length is 1.25 Å. In the tenth C+0.19- site, C+0.19- is bonded in a linear geometry to two C+0.19- atoms. The C–C bond length is 1.34 Å. In the eleventh C+0.19- site, C+0.19- is bonded in a linear geometry to two C+0.19- atoms. The C–C bond length is 1.24 Å. In the twelfth C+0.19- site, C+0.19- is bonded in a distorted linear geometry to one Zn2+ and one C+0.19- atom. In the thirteenth C+0.19- site, C+0.19- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and two N3- atoms. Both C–N bond lengths are 1.36 Å. In the fourteenth C+0.19- site, C+0.19- is bonded in a 3-coordinate geometry to one Li1+ and two C+0.19- atoms. In the fifteenth C+0.19- site, C+0.19- is bonded in a distorted trigonal planar geometry to one C+0.19- and two N3- atoms. The C–C bond length is 1.39 Å. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. In the sixteenth C+0.19- site, C+0.19- is bonded in a bent 150 degrees geometry to two C+0.19- atoms. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Zn2+, and two Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Li1+ and two C+0.19- atoms. In the third N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to one Li1+, one Zn2+, and two C+0.19- atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two C+0.19- atoms.},
doi = {10.17188/1713343},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}