Materials Data on NaNbSe2 by Materials Project

doi:10.17188/1307847

Title: Materials Data on NaNbSe2 by Materials Project

Abstract

NaNbSe2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form distorted NaSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids, edges with six equivalent NaSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. All Na–Se bond lengths are 2.95 Å. Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with twelve equivalent NaSe6 octahedra, edges with six equivalent NbSe6 pentagonal pyramids, and faces with two equivalent NaSe6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–Se bond lengths are 2.65 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids.

Publication Date:: 2020-07-16

Other Number(s):: mp-7939

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; NaNbSe2; Na-Nb-Se

OSTI Identifier:: 1307847

DOI:: https://doi.org/10.17188/1307847

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                    The Materials Project. Materials Data on NaNbSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307847.

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                    The Materials Project. Materials Data on NaNbSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1307847

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                    The Materials Project. 2020.  
"Materials Data on NaNbSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1307847.  https://www.osti.gov/servlets/purl/1307847. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1307847,

  title        = {Materials Data on NaNbSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaNbSe2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form distorted NaSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids, edges with six equivalent NaSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. All Na–Se bond lengths are 2.95 Å. Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with twelve equivalent NaSe6 octahedra, edges with six equivalent NbSe6 pentagonal pyramids, and faces with two equivalent NaSe6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–Se bond lengths are 2.65 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids.},

  doi          = {10.17188/1307847},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1307847

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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)