Materials Data on LiSi3H27C9N2 by Materials Project

doi:10.17188/1681678

Title: Materials Data on LiSi3H27C9N2 by Materials Project

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Abstract

LiSi3C9N2H27 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two LiSi3C9N2H27 clusters. In one of the LiSi3C9N2H27 clusters, Li1+ is bonded in a 5-coordinate geometry to one Li1+, three N3-, and one H1+ atom. The Li–Li bond length is 2.01 Å. There are a spread of Li–N bond distances ranging from 2.21–2.36 Å. The Li–H bond length is 2.35 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C+3.78- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.63–2.09 Å. The Si–N bond length is 2.00 Å. In the second Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C+3.78- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.68–2.35 Å. The Si–N bond length is 1.72 Å. In the third Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C+3.78- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.67–2.12 Å. The Si–N bond length is 1.78 Å. There are nine inequivalent C+3.78- sites. In the first C+3.78- site, C+3.78- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1204254

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; LiSi3H27C9N2; C-H-Li-N-Si

OSTI Identifier:: 1681678

DOI:: https://doi.org/10.17188/1681678

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                    The Materials Project. Materials Data on LiSi3H27C9N2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1681678.

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                    The Materials Project. Materials Data on LiSi3H27C9N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681678

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                    The Materials Project. 2019.  
"Materials Data on LiSi3H27C9N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681678.  https://www.osti.gov/servlets/purl/1681678. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1681678,

  title        = {Materials Data on LiSi3H27C9N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiSi3C9N2H27 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two LiSi3C9N2H27 clusters. In one of the LiSi3C9N2H27 clusters, Li1+ is bonded in a 5-coordinate geometry to one Li1+, three N3-, and one H1+ atom. The Li–Li bond length is 2.01 Å. There are a spread of Li–N bond distances ranging from 2.21–2.36 Å. The Li–H bond length is 2.35 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C+3.78- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.63–2.09 Å. The Si–N bond length is 2.00 Å. In the second Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C+3.78- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.68–2.35 Å. The Si–N bond length is 1.72 Å. In the third Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C+3.78- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.67–2.12 Å. The Si–N bond length is 1.78 Å. There are nine inequivalent C+3.78- sites. In the first C+3.78- site, C+3.78- is bonded in a 4-coordinate geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 0.98–1.19 Å. In the second C+3.78- site, C+3.78- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. There are a spread of C–H bond distances ranging from 0.96–1.37 Å. In the third C+3.78- site, C+3.78- is bonded in a 3-coordinate geometry to one Si4+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.10 Å) C–H bond length. In the fourth C+3.78- site, C+3.78- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. There are a spread of C–H bond distances ranging from 1.07–1.37 Å. In the fifth C+3.78- site, C+3.78- is bonded in a distorted tetrahedral geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.09–1.29 Å. In the sixth C+3.78- site, C+3.78- is bonded in a 4-coordinate geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 0.97–1.22 Å. In the seventh C+3.78- site, C+3.78- is bonded in a 4-coordinate geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 0.94–1.27 Å. In the eighth C+3.78- site, C+3.78- is bonded in a distorted tetrahedral geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.14–1.22 Å. In the ninth C+3.78- site, C+3.78- is bonded in a 4-coordinate geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 0.99–1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Si4+, and one N3- atom. The N–N bond length is 1.22 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two Si4+, and one N3- atom. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one C+3.78- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In one of the LiSi3C9N2H27 clusters, Li1+ is bonded in a 1-coordinate geometry to three N3- and one H1+ atom. There are a spread of Li–N bond distances ranging from 2.24–2.41 Å. The Li–H bond length is 2.28 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C+3.78- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.75–2.16 Å. The Si–N bond length is 1.99 Å. In the second Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C+3.78- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.82–2.18 Å. The Si–N bond length is 1.62 Å. In the third Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C+3.78- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.70–2.33 Å. The Si–N bond length is 1.77 Å. There are nine inequivalent C+3.78- sites. In the first C+3.78- site, C+3.78- is bonded in a 4-coordinate geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.06–1.22 Å. In the second C+3.78- site, C+3.78- is bonded in a distorted tetrahedral geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.07–1.26 Å. In the third C+3.78- site, C+3.78- is bonded in a 3-coordinate geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.04–1.18 Å. In the fourth C+3.78- site, C+3.78- is bonded in a 4-coordinate geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.03–1.31 Å. In the fifth C+3.78- site, C+3.78- is bonded in a distorted tetrahedral geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.01–1.32 Å. In the sixth C+3.78- site, C+3.78- is bonded in a 4-coordinate geometry to one Si4+ and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.00–1.21 Å. In the seventh C+3.78- site, C+3.78- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. There are a spread of C–H bond distances ranging from 1.04–1.10 Å. In the eighth C+3.78- site, C+3.78- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. There are a spread of C–H bond distances ranging from 1.02–1.37 Å. In the ninth C+3.78- site, C+3.78- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. There are a spread of C–H bond distances ranging from 0.95–1.38 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Si4+, and one N3- atom. The N–N bond length is 1.24 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, two Si4+, and one N3- atom. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one C+3.78- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.78- atom.},

  doi          = {10.17188/1681678},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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