Materials Data on SiP3H29C10BrN by Materials Project

doi:10.17188/1200249

Title: Materials Data on SiP3H29C10BrN by Materials Project

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Abstract

SiC5PNH15C5P2H14Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bis(dimethylphosphino)methane molecules, four hydrobromic acid molecules, and four SiC5PNH15 clusters. In each SiC5PNH15 cluster, Si4+ is bonded in a tetrahedral geometry to three C4- and one N3- atom. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.71 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.86+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H+0.86+ 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 H+0.86+ 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 P5+ and three H+0.86+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site,more »« less

Authors:: The Materials Project

Publication Date:: 2019-10-22

Other Number(s):: mp-24830

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; SiP3H29C10BrN; Br-C-H-N-P-Si

OSTI Identifier:: 1200249

DOI:: https://doi.org/10.17188/1200249

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                    The Materials Project. Materials Data on SiP3H29C10BrN by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1200249.

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                    The Materials Project. Materials Data on SiP3H29C10BrN by Materials Project.  United States.  doi:https://doi.org/10.17188/1200249

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                    The Materials Project. 2019.  
"Materials Data on SiP3H29C10BrN by Materials Project".  United States.  doi:https://doi.org/10.17188/1200249.  https://www.osti.gov/servlets/purl/1200249. Pub date:Tue Oct 22 00:00:00 EDT 2019

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@article{osti_1200249,

  title        = {Materials Data on SiP3H29C10BrN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SiC5PNH15C5P2H14Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bis(dimethylphosphino)methane molecules, four hydrobromic acid molecules, and four SiC5PNH15 clusters. In each SiC5PNH15 cluster, Si4+ is bonded in a tetrahedral geometry to three C4- and one N3- atom. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.71 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.86+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H+0.86+ 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 H+0.86+ 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 P5+ and three H+0.86+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H+0.86+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. P5+ is bonded in a trigonal non-coplanar geometry to two C4- and one N3- atom. The P–N bond length is 1.54 Å. N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. There are fifteen inequivalent H+0.86+ sites. In the first H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom.},

  doi          = {10.17188/1200249},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {10}

}

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DOI: https://doi.org/10.17188/1200249

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