Materials Data on Si3As(H3C)9 by Materials Project

doi:10.17188/1751057

Title: Materials Data on Si3As(H3C)9 by Materials Project

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Abstract

Si3As(CH3)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tris(trimethylsilyl)arsine molecules. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.40 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. All Si–C bond lengths are 1.89 Å. The Si–As bond length is 2.41 Å. In the third Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.41 Å. There are nine inequivalent C4- sites. In the first C4- site, C4- 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 second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å.more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1197341

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; Si3As(H3C)9; As-C-H-Si

OSTI Identifier:: 1751057

DOI:: https://doi.org/10.17188/1751057

Citation Formats


                    The Materials Project. Materials Data on Si3As(H3C)9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751057.

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                    The Materials Project. Materials Data on Si3As(H3C)9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751057

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                    The Materials Project. 2020.  
"Materials Data on Si3As(H3C)9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751057.  https://www.osti.gov/servlets/purl/1751057. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1751057,

  title        = {Materials Data on Si3As(H3C)9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Si3As(CH3)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tris(trimethylsilyl)arsine molecules. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.40 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. All Si–C bond lengths are 1.89 Å. The Si–As bond length is 2.41 Å. In the third Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.41 Å. There are nine inequivalent C4- sites. In the first C4- site, C4- 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 second C4- site, C4- 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 third C4- site, C4- 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 C4- site, C4- 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 fifth C4- site, C4- 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 C4- site, C4- 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 C4- site, C4- 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 C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. As3- is bonded in a trigonal non-coplanar geometry to three Si4+ atoms. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.},

  doi          = {10.17188/1751057},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1751057

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