Materials Data on InCu2 by Materials Project

doi:10.17188/1188591

Title: Materials Data on InCu2 by Materials Project

Abstract

Cu2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to eight Cu and six equivalent In atoms. There are two shorter (2.68 Å) and six longer (2.90 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.90 Å. In the second Cu site, Cu is bonded to six equivalent Cu and five equivalent In atoms to form a mixture of distorted face and corner-sharing CuIn5Cu6 trigonal bipyramids. There are three shorter (2.57 Å) and two longer (2.68 Å) Cu–In bond lengths. In is bonded in a 5-coordinate geometry to eleven Cu atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-12118

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; InCu2; Cu-In

OSTI Identifier:: 1188591

DOI:: https://doi.org/10.17188/1188591

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                    The Materials Project. Materials Data on InCu2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188591.

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                    The Materials Project. Materials Data on InCu2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188591

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                    The Materials Project. 2020.  
"Materials Data on InCu2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188591.  https://www.osti.gov/servlets/purl/1188591. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1188591,

  title        = {Materials Data on InCu2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to eight Cu and six equivalent In atoms. There are two shorter (2.68 Å) and six longer (2.90 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.90 Å. In the second Cu site, Cu is bonded to six equivalent Cu and five equivalent In atoms to form a mixture of distorted face and corner-sharing CuIn5Cu6 trigonal bipyramids. There are three shorter (2.57 Å) and two longer (2.68 Å) Cu–In bond lengths. In is bonded in a 5-coordinate geometry to eleven Cu atoms.},

  doi          = {10.17188/1188591},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1188591

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The Materials Project

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)