Materials Data on Si3PH27C9(NCl)2 by Materials Project

doi:10.17188/1700036

Title: Materials Data on Si3PH27C9(NCl)2 by Materials Project

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Abstract

Si3C9PH27(NCl)2 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tris(trimethylsilyl)hydrazinodichlorophosphine molecules. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C4- and one N3- atom. There is two shorter (1.87 Å) and one longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.82 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.80 Å. In the third Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form corner-sharing SiC3N tetrahedra. All Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.80 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. There is onemore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1205203

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cl-H-N-P-Si; Si3PH27C9(NCl)2; crystal structure

OSTI Identifier:: 1700036

DOI:: https://doi.org/10.17188/1700036

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                    Materials Data on Si3PH27C9(NCl)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1700036.

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                    Materials Data on Si3PH27C9(NCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1700036

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                    2019.  
"Materials Data on Si3PH27C9(NCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1700036.  https://www.osti.gov/servlets/purl/1700036. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1700036,

  title        = {Materials Data on Si3PH27C9(NCl)2 by Materials Project},

  
  abstractNote = {Si3C9PH27(NCl)2 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tris(trimethylsilyl)hydrazinodichlorophosphine molecules. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C4- and one N3- atom. There is two shorter (1.87 Å) and one longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.82 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.80 Å. In the third Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form corner-sharing SiC3N tetrahedra. All Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.80 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. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. 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. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. 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. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. 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. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. P5+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two Cl1- atoms. The P–N bond length is 1.68 Å. There are one shorter (2.12 Å) and one longer (2.17 Å) P–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Si4+, one P5+, and one N3- atom. The N–N bond length is 1.47 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to 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 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1700036},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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