Materials Data on CoN3 by Materials Project

doi:10.17188/1198956

Title: Materials Data on CoN3 by Materials Project

Abstract

CoN3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Co3+ is bonded to six equivalent N1- atoms to form CoN6 octahedra that share corners with six equivalent CoN6 octahedra and corners with twelve equivalent NCo2N2 tetrahedra. The corner-sharing octahedral tilt angles are 72°. All Co–N bond lengths are 1.94 Å. N1- is bonded to two equivalent Co3+ and two equivalent N1- atoms to form distorted NCo2N2 tetrahedra that share corners with four equivalent CoN6 octahedra, corners with ten equivalent NCo2N2 tetrahedra, and an edgeedge with one NCo2N2 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There is one shorter (1.45 Å) and one longer (1.56 Å) N–N bond length.

Publication Date:: 2020-07-22

Other Number(s):: mp-22762

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; CoN3; Co-N

OSTI Identifier:: 1198956

DOI:: 10.17188/1198956

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                    The Materials Project. Materials Data on CoN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198956.

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                    The Materials Project. Materials Data on CoN3 by Materials Project.  United States.  doi:10.17188/1198956.

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                    The Materials Project. 2020.  
"Materials Data on CoN3 by Materials Project".  United States.  doi:10.17188/1198956.  https://www.osti.gov/servlets/purl/1198956. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1198956,

  title        = {Materials Data on CoN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoN3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Co3+ is bonded to six equivalent N1- atoms to form CoN6 octahedra that share corners with six equivalent CoN6 octahedra and corners with twelve equivalent NCo2N2 tetrahedra. The corner-sharing octahedral tilt angles are 72°. All Co–N bond lengths are 1.94 Å. N1- is bonded to two equivalent Co3+ and two equivalent N1- atoms to form distorted NCo2N2 tetrahedra that share corners with four equivalent CoN6 octahedra, corners with ten equivalent NCo2N2 tetrahedra, and an edgeedge with one NCo2N2 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There is one shorter (1.45 Å) and one longer (1.56 Å) N–N bond length.},

  doi          = {10.17188/1198956},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)