Materials Data on Cu3As by Materials Project

doi:10.17188/1282041

Title: Materials Data on Cu3As by Materials Project

Abstract

Cu3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.42 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.49 Å. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.47–2.64 Å. As3- is bonded in a 9-coordinate geometry to nine Cu1+ atoms.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-16

Other Number(s):: mp-8066

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; Cu3As; As-Cu

OSTI Identifier:: 1282041

DOI:: 10.17188/1282041

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on Cu3As by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282041.

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                    Persson, Kristin, & Project, Materials. Materials Data on Cu3As by Materials Project.  United States.  doi:10.17188/1282041.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on Cu3As by Materials Project".  United States.  doi:10.17188/1282041.  https://www.osti.gov/servlets/purl/1282041. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1282041,

  title        = {Materials Data on Cu3As by Materials Project},

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

  abstractNote = {Cu3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.42 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.49 Å. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.47–2.64 Å. As3- is bonded in a 9-coordinate geometry to nine Cu1+ atoms.},

  doi          = {10.17188/1282041},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1282041

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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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Materials Data on Cu3As by Materials Project

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Cu3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six equivalent As3- atoms to form distorted face-sharing CuAs6 octahedra. All Cu–As bond lengths are 2.85 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.55 Å. In the third Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to one Cu1+ and four equivalent As3- atoms. The Cu–Cu bond length is 2.46 Å. There are a spreadmore »« less
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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)