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Title: Materials Data on LiZnSi2H47C17N4 by Materials Project

Abstract

LiZnSi2C17N4H47 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four LiZnSi2C17N4H47 clusters. Li1+ is bonded in a 4-coordinate geometry to three N3- and one H1+ atom. There are a spread of Li–N bond distances ranging from 2.20–2.24 Å. The Li–H bond length is 2.18 Å. Zn2+ is bonded in a trigonal planar geometry to two C+2.71- and one N3- atom. There are one shorter (2.03 Å) and one longer (2.05 Å) Zn–C bond lengths. The Zn–N bond length is 2.02 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C+2.71- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.71 Å. In the second Si4+ site, Si4+ is bonded to three C+2.71- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.71 Å. There are seventeen inequivalent C+2.71- sites. In the first C+2.71- site, C+2.71- is bonded in a distorted trigonal non-coplanar geometry to one N3- and twomore » H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+2.71- site, C+2.71- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+2.71- site, C+2.71- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C+2.71- site, C+2.71- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C+2.71- site, C+2.71- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing CZnH3 tetrahedra. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the sixth C+2.71- site, C+2.71- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing CZnH3 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the seventh C+2.71- site, C+2.71- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C+2.71- site, C+2.71- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C+2.71- site, C+2.71- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C+2.71- site, C+2.71- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C+2.71- site, C+2.71- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C+2.71- site, C+2.71- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth C+2.71- site, C+2.71- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourteenth C+2.71- site, C+2.71- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifteenth C+2.71- site, C+2.71- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the sixteenth C+2.71- site, C+2.71- is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the seventeenth C+2.71- site, C+2.71- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Zn2+ and two Si4+ atoms. In the second N3- site, N3- is bonded to one Li1+ and three C+2.71- atoms to form corner-sharing NLiC3 tetrahedra. In the third N3- site, N3- is bonded to one Li1+ and three C+2.71- atoms to form corner-sharing NLiC3 tetrahedra. In the fourth N3- site, N3- is bonded to one Li1+ and three C+2.71- atoms to form corner-sharing NLiC3 tetrahedra. There are forty-six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one C+2.71- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the forty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the forty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the forty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the forty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the forty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the forty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196671
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; LiZnSi2H47C17N4; C-H-Li-N-Si-Zn
OSTI Identifier:
1749406
DOI:
https://doi.org/10.17188/1749406

Citation Formats

The Materials Project. Materials Data on LiZnSi2H47C17N4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1749406.
The Materials Project. Materials Data on LiZnSi2H47C17N4 by Materials Project. United States. doi:https://doi.org/10.17188/1749406
The Materials Project. 2019. "Materials Data on LiZnSi2H47C17N4 by Materials Project". United States. doi:https://doi.org/10.17188/1749406. https://www.osti.gov/servlets/purl/1749406. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1749406,
title = {Materials Data on LiZnSi2H47C17N4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiZnSi2C17N4H47 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four LiZnSi2C17N4H47 clusters. Li1+ is bonded in a 4-coordinate geometry to three N3- and one H1+ atom. There are a spread of Li–N bond distances ranging from 2.20–2.24 Å. The Li–H bond length is 2.18 Å. Zn2+ is bonded in a trigonal planar geometry to two C+2.71- and one N3- atom. There are one shorter (2.03 Å) and one longer (2.05 Å) Zn–C bond lengths. The Zn–N bond length is 2.02 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C+2.71- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.71 Å. In the second Si4+ site, Si4+ is bonded to three C+2.71- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.71 Å. There are seventeen inequivalent C+2.71- sites. In the first C+2.71- site, C+2.71- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+2.71- site, C+2.71- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+2.71- site, C+2.71- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C+2.71- site, C+2.71- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C+2.71- site, C+2.71- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing CZnH3 tetrahedra. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the sixth C+2.71- site, C+2.71- is bonded to one Zn2+ and three H1+ atoms to form distorted corner-sharing CZnH3 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the seventh C+2.71- site, C+2.71- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C+2.71- site, C+2.71- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C+2.71- site, C+2.71- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C+2.71- site, C+2.71- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C+2.71- site, C+2.71- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C+2.71- site, C+2.71- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth C+2.71- site, C+2.71- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourteenth C+2.71- site, C+2.71- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifteenth C+2.71- site, C+2.71- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the sixteenth C+2.71- site, C+2.71- is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the seventeenth C+2.71- site, C+2.71- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Zn2+ and two Si4+ atoms. In the second N3- site, N3- is bonded to one Li1+ and three C+2.71- atoms to form corner-sharing NLiC3 tetrahedra. In the third N3- site, N3- is bonded to one Li1+ and three C+2.71- atoms to form corner-sharing NLiC3 tetrahedra. In the fourth N3- site, N3- is bonded to one Li1+ and three C+2.71- atoms to form corner-sharing NLiC3 tetrahedra. There are forty-six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one C+2.71- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the forty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the forty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the forty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the forty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the forty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom. In the forty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.71- atom.},
doi = {10.17188/1749406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}