Materials Data on LiSi4H27(C3O)3 by Materials Project

doi:10.17188/1672755

Title: Materials Data on LiSi4H27(C3O)3 by Materials Project

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Abstract

LiSi3H27(C3O)3Si is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four silicon molecules and four LiSi3H27(C3O)3 clusters. In each LiSi3H27(C3O)3 cluster, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. Both Si–C bond lengths are 1.89 Å. The Si–O bond length is 1.73 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. Both Si–C bond lengths are 1.89 Å. The Si–O bond length is 1.73 Å. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. Both Si–C bond lengths are 1.89 Å. The Si–O bond length is 1.73 Å. There are nine inequivalent C4- sites. In the first C4- site, C4- is bonded in a tetrahedral geometry to three H+0.93+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–Omore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1200227

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; LiSi4H27(C3O)3; C-H-Li-O-Si

OSTI Identifier:: 1672755

DOI:: https://doi.org/10.17188/1672755

Citation Formats


                    The Materials Project. Materials Data on LiSi4H27(C3O)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672755.

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                    The Materials Project. Materials Data on LiSi4H27(C3O)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672755

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                    The Materials Project. 2020.  
"Materials Data on LiSi4H27(C3O)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672755.  https://www.osti.gov/servlets/purl/1672755. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1672755,

  title        = {Materials Data on LiSi4H27(C3O)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiSi3H27(C3O)3Si is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four silicon molecules and four LiSi3H27(C3O)3 clusters. In each LiSi3H27(C3O)3 cluster, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. Both Si–C bond lengths are 1.89 Å. The Si–O bond length is 1.73 Å. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. Both Si–C bond lengths are 1.89 Å. The Si–O bond length is 1.73 Å. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C4- and one O2- atom. Both Si–C bond lengths are 1.89 Å. The Si–O bond length is 1.73 Å. There are nine inequivalent C4- sites. In the first C4- site, C4- is bonded in a tetrahedral geometry to three H+0.93+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C4- site, C4- is bonded in a tetrahedral geometry to three H+0.93+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the third C4- site, C4- is bonded in a tetrahedral geometry to three H+0.93+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are twenty-seven inequivalent H+0.93+ sites. In the first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Si4+, and one C4- atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Si4+, and one C4- atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Si4+, and one C4- atom.},

  doi          = {10.17188/1672755},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1672755

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