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Title: Materials Data on Li2Si3H30(C5N2)2 by Materials Project

Abstract

Li2Si3H30(C5N2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Li2Si3H30(C5N2)2 clusters. there are two inequivalent Li1+ sites. In the first Li1+ site, 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 2.01–2.11 Å. The Li–H bond length is 2.24 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 2.00–2.20 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two SiC3N tetrahedra and corners with four CH3N tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.80 Å. In the second Si4+ site, Si4+ is bonded to three C+3.20- 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 1.72 Å. In the third Si4+ site, Si4+ is bonded to three C+3.20- and one N3- atom to form corner-sharing SiC3N tetrahedra. All Si–Cmore » bond lengths are 1.89 Å. The Si–N bond length is 1.71 Å. There are ten inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- 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 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C+3.20- site, C+3.20- 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 1.47 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the third C+3.20- site, C+3.20- 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 fourth C+3.20- site, C+3.20- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C+3.20- site, C+3.20- 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 sixth C+3.20- site, C+3.20- 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 seventh C+3.20- site, C+3.20- 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+3.20- site, C+3.20- 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+3.20- site, C+3.20- 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 (1.09 Å) and two longer (1.11 Å) C–H bond length. In the tenth C+3.20- site, C+3.20- 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. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to one Li1+, one Si4+, and two C+3.20- atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Li1+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Li1+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two C+3.20- atoms. There are thirty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one C+3.20- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom.« less

Publication Date:
Other Number(s):
mp-1197444
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; Li2Si3H30(C5N2)2; C-H-Li-N-Si
OSTI Identifier:
1729196
DOI:
https://doi.org/10.17188/1729196

Citation Formats

The Materials Project. Materials Data on Li2Si3H30(C5N2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729196.
The Materials Project. Materials Data on Li2Si3H30(C5N2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729196
The Materials Project. 2019. "Materials Data on Li2Si3H30(C5N2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729196. https://www.osti.gov/servlets/purl/1729196. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729196,
title = {Materials Data on Li2Si3H30(C5N2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Si3H30(C5N2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Li2Si3H30(C5N2)2 clusters. there are two inequivalent Li1+ sites. In the first Li1+ site, 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 2.01–2.11 Å. The Li–H bond length is 2.24 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 2.00–2.20 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two SiC3N tetrahedra and corners with four CH3N tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.80 Å. In the second Si4+ site, Si4+ is bonded to three C+3.20- 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 1.72 Å. In the third Si4+ site, Si4+ is bonded to three C+3.20- and one N3- atom to form corner-sharing SiC3N tetrahedra. All Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.71 Å. There are ten inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- 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 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C+3.20- site, C+3.20- 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 1.47 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the third C+3.20- site, C+3.20- 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 fourth C+3.20- site, C+3.20- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C+3.20- site, C+3.20- 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 sixth C+3.20- site, C+3.20- 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 seventh C+3.20- site, C+3.20- 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+3.20- site, C+3.20- 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+3.20- site, C+3.20- 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 (1.09 Å) and two longer (1.11 Å) C–H bond length. In the tenth C+3.20- site, C+3.20- 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. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to one Li1+, one Si4+, and two C+3.20- atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Li1+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Li1+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two C+3.20- atoms. There are thirty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one C+3.20- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom.},
doi = {10.17188/1729196},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}