Materials Data on Zr2InCo2 by Materials Project

doi:10.17188/1197379

Title: Materials Data on Zr2InCo2 by Materials Project

Abstract

Zr2Co2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to six equivalent Co and four equivalent In atoms. There are two shorter (2.67 Å) and four longer (2.71 Å) Zr–Co bond lengths. All Zr–In bond lengths are 3.15 Å. Co is bonded in a 6-coordinate geometry to six equivalent Zr, one Co, and two equivalent In atoms. The Co–Co bond length is 2.58 Å. Both Co–In bond lengths are 2.85 Å. In is bonded to eight equivalent Zr, four equivalent Co, and two equivalent In atoms to form a mixture of distorted corner and face-sharing InZr8In2Co4 cuboctahedra. Both In–In bond lengths are 3.30 Å.

Publication Date:: 2020-07-16

Other Number(s):: mp-22150

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; Zr2InCo2; Co-In-Zr

OSTI Identifier:: 1197379

DOI:: https://doi.org/10.17188/1197379

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                    The Materials Project. Materials Data on Zr2InCo2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197379.

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                    The Materials Project. Materials Data on Zr2InCo2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197379

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                    The Materials Project. 2020.  
"Materials Data on Zr2InCo2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197379.  https://www.osti.gov/servlets/purl/1197379. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1197379,

  title        = {Materials Data on Zr2InCo2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2Co2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to six equivalent Co and four equivalent In atoms. There are two shorter (2.67 Å) and four longer (2.71 Å) Zr–Co bond lengths. All Zr–In bond lengths are 3.15 Å. Co is bonded in a 6-coordinate geometry to six equivalent Zr, one Co, and two equivalent In atoms. The Co–Co bond length is 2.58 Å. Both Co–In bond lengths are 2.85 Å. In is bonded to eight equivalent Zr, four equivalent Co, and two equivalent In atoms to form a mixture of distorted corner and face-sharing InZr8In2Co4 cuboctahedra. Both In–In bond lengths are 3.30 Å.},

  doi          = {10.17188/1197379},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197379

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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)