Materials Data on Cu2P8Se3Br2 by Materials Project

doi:10.17188/1283785

Title: Materials Data on Cu2P8Se3Br2 by Materials Project

Abstract

(CuBr)2P8Se3 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four bromocopper molecules, eight phosphine molecules, and twelve PPSe clusters. In each PPSe cluster, P+0.75+ is bonded in a distorted single-bond geometry to one Se2- atom. The P–Se bond length is 2.29 Å. Se2- is bonded in an L-shaped geometry to two equivalent P+0.75+ atoms.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-04-29

Other Number(s):: mp-683899

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; Cu2P8Se3Br2; Br-Cu-P-Se

OSTI Identifier:: 1283785

DOI:: 10.17188/1283785

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on Cu2P8Se3Br2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283785.

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                    Persson, Kristin, & Project, Materials. Materials Data on Cu2P8Se3Br2 by Materials Project.  United States.  doi:10.17188/1283785.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on Cu2P8Se3Br2 by Materials Project".  United States.  doi:10.17188/1283785.  https://www.osti.gov/servlets/purl/1283785. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1283785,

  title        = {Materials Data on Cu2P8Se3Br2 by Materials Project},

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

  abstractNote = {(CuBr)2P8Se3 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four bromocopper molecules, eight phosphine molecules, and twelve PPSe clusters. In each PPSe cluster, P+0.75+ is bonded in a distorted single-bond geometry to one Se2- atom. The P–Se bond length is 2.29 Å. Se2- is bonded in an L-shaped geometry to two equivalent P+0.75+ atoms.},

  doi          = {10.17188/1283785},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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)