Materials Data on ReN2 by Materials Project

doi:10.17188/1350404

Title: Materials Data on ReN2 by Materials Project

Abstract

ReN2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Re6+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Re–N bond lengths are 2.22 Å. N3- is bonded in a 5-coordinate geometry to four equivalent Re6+ and one N3- atom. The N–N bond length is 1.42 Å.

Publication Date:: 2020-07-23

Other Number(s):: mp-1019055

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; ReN2; N-Re

OSTI Identifier:: 1350404

DOI:: 10.17188/1350404

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                    The Materials Project. Materials Data on ReN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350404.

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                    The Materials Project. Materials Data on ReN2 by Materials Project.  United States.  doi:10.17188/1350404.

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                    The Materials Project. 2020.  
"Materials Data on ReN2 by Materials Project".  United States.  doi:10.17188/1350404.  https://www.osti.gov/servlets/purl/1350404. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1350404,

  title        = {Materials Data on ReN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReN2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Re6+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Re–N bond lengths are 2.22 Å. N3- is bonded in a 5-coordinate geometry to four equivalent Re6+ and one N3- atom. The N–N bond length is 1.42 Å.},

  doi          = {10.17188/1350404},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1350404

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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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Materials Data on ReN2 by Materials Project

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ReN2 is Corundum-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Re6+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with three equivalent NRe3N tetrahedra and edges with six equivalent ReN6 octahedra. There are a spread of Re–N bond distances ranging from 2.07–2.14 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Re6+ and one N3- atom. The N–N bond length is 1.38 Å. In the second N3- site, N3- is bonded to three equivalentmore »« less
Materials Data on ReN2 by Materials Project

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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)