Materials Data on LaReN3 by Materials Project

doi:10.17188/1316879

Title: Materials Data on LaReN3 by Materials Project

Abstract

LaReN3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent N3- atoms to form distorted LaN12 cuboctahedra that share corners with twelve equivalent LaN12 cuboctahedra, faces with six equivalent LaN12 cuboctahedra, and faces with eight equivalent ReN6 octahedra. There are a spread of La–N bond distances ranging from 2.59–3.03 Å. Re6+ is bonded to six equivalent N3- atoms to form ReN6 octahedra that share corners with six equivalent ReN6 octahedra and faces with eight equivalent LaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 12°. All Re–N bond lengths are 1.99 Å. N3- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Re6+ atoms.

Publication Date:: 2020-07-22

Other Number(s):: mp-989581

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; LaReN3; La-N-Re

OSTI Identifier:: 1316879

DOI:: 10.17188/1316879

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                    The Materials Project. Materials Data on LaReN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316879.

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                    The Materials Project. Materials Data on LaReN3 by Materials Project.  United States.  doi:10.17188/1316879.

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                    The Materials Project. 2020.  
"Materials Data on LaReN3 by Materials Project".  United States.  doi:10.17188/1316879.  https://www.osti.gov/servlets/purl/1316879. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1316879,

  title        = {Materials Data on LaReN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaReN3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent N3- atoms to form distorted LaN12 cuboctahedra that share corners with twelve equivalent LaN12 cuboctahedra, faces with six equivalent LaN12 cuboctahedra, and faces with eight equivalent ReN6 octahedra. There are a spread of La–N bond distances ranging from 2.59–3.03 Å. Re6+ is bonded to six equivalent N3- atoms to form ReN6 octahedra that share corners with six equivalent ReN6 octahedra and faces with eight equivalent LaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 12°. All Re–N bond lengths are 1.99 Å. N3- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Re6+ atoms.},

  doi          = {10.17188/1316879},

  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)