Materials Data on HfTa2N3 by Materials Project

doi:10.17188/1350466

Title: Materials Data on HfTa2N3 by Materials Project

Abstract

HfTa2N3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded in a hexagonal planar geometry to six equivalent N atoms. All Hf–N bond lengths are 2.63 Å. Ta is bonded to six equivalent N atoms to form a mixture of distorted face, edge, and corner-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.13 Å. N is bonded to two equivalent Hf and four equivalent Ta atoms to form a mixture of face, edge, and corner-sharing NHf2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Publication Date:: 2020-07-18

Other Number(s):: mp-1018718

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; HfTa2N3; Hf-N-Ta

OSTI Identifier:: 1350466

DOI:: 10.17188/1350466

Citation Formats


                    The Materials Project. Materials Data on HfTa2N3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350466.

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                    The Materials Project. Materials Data on HfTa2N3 by Materials Project.  United States.  doi:10.17188/1350466.

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                    The Materials Project. 2020.  
"Materials Data on HfTa2N3 by Materials Project".  United States.  doi:10.17188/1350466.  https://www.osti.gov/servlets/purl/1350466. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1350466,

  title        = {Materials Data on HfTa2N3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfTa2N3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded in a hexagonal planar geometry to six equivalent N atoms. All Hf–N bond lengths are 2.63 Å. Ta is bonded to six equivalent N atoms to form a mixture of distorted face, edge, and corner-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.13 Å. N is bonded to two equivalent Hf and four equivalent Ta atoms to form a mixture of face, edge, and corner-sharing NHf2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1350466},

  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)