Materials Data on P(H3C)3 by Materials Project

doi:10.17188/1292575

Title: Materials Data on P(H3C)3 by Materials Project

Abstract

P(CH3)3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight trimethylphosphine molecules. there are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.78+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.86 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H+0.78+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to three C4- atoms. There are five inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one C4- atom.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-05-29

Other Number(s):: mp-762352

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; P(H3C)3; C-H-P

OSTI Identifier:: 1292575

DOI:: 10.17188/1292575

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on P(H3C)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1292575.

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                    Persson, Kristin, & Project, Materials. Materials Data on P(H3C)3 by Materials Project.  United States.  doi:10.17188/1292575.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on P(H3C)3 by Materials Project".  United States.  doi:10.17188/1292575.  https://www.osti.gov/servlets/purl/1292575. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1292575,

  title        = {Materials Data on P(H3C)3 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {P(CH3)3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight trimethylphosphine molecules. there are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.78+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.86 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H+0.78+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to three C4- atoms. There are five inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one C4- atom.},

  doi          = {10.17188/1292575},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

Persson, Kristin

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)