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Title: Materials Data on LiSiH19(C3N2)2 by Materials Project

Abstract

LiSiH19(C3N2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two LiSiH19(C3N2)2 clusters. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.14 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six CH3N tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six CH3N tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. There are twelve inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond lengthmore » is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the sixth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the seventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the eighth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the ninth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the tenth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the eleventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the twelfth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two C2- atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Si4+ and two C2- atoms. In the third N3- site, N3- is bonded to one Li1+, one Si4+, and two C2- atoms to form distorted corner-sharing NLiSiC2 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Li1+, one Si4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two C2- atoms. In the sixth N3- site, N3- is bonded to one Li1+, one Si4+, and two C2- atoms to form distorted corner-sharing NLiSiC2 tetrahedra. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two C2- atoms. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to two Li1+, one Si4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are thirty-eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom.« less

Publication Date:
Other Number(s):
mp-1198718
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; LiSiH19(C3N2)2; C-H-Li-N-Si
OSTI Identifier:
1655677
DOI:
https://doi.org/10.17188/1655677

Citation Formats

The Materials Project. Materials Data on LiSiH19(C3N2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655677.
The Materials Project. Materials Data on LiSiH19(C3N2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1655677
The Materials Project. 2019. "Materials Data on LiSiH19(C3N2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1655677. https://www.osti.gov/servlets/purl/1655677. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1655677,
title = {Materials Data on LiSiH19(C3N2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSiH19(C3N2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two LiSiH19(C3N2)2 clusters. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.14 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six CH3N tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six CH3N tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. There are twelve inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the sixth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the seventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the eighth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the ninth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the tenth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the eleventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the twelfth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.45 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two C2- atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Si4+ and two C2- atoms. In the third N3- site, N3- is bonded to one Li1+, one Si4+, and two C2- atoms to form distorted corner-sharing NLiSiC2 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Li1+, one Si4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two C2- atoms. In the sixth N3- site, N3- is bonded to one Li1+, one Si4+, and two C2- atoms to form distorted corner-sharing NLiSiC2 tetrahedra. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two C2- atoms. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to two Li1+, one Si4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are thirty-eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom.},
doi = {10.17188/1655677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}