Materials Data on LaTaN3 by Materials Project

doi:10.17188/1316913

Title: Materials Data on LaTaN3 by Materials Project

Abstract

LaTaN3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of La–N bond distances ranging from 2.49–3.01 Å. Ta5+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Ta–N bond distances ranging from 2.00–2.18 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Ta5+ atoms. In the second N+2.67- site, N+2.67- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the third N+2.67- site, N+2.67- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Ta5+, and one N+2.67- atom. The N–N bond length is 1.47 Å.

Publication Date:: 2020-05-02

Other Number(s):: mp-989620

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; LaTaN3; La-N-Ta

OSTI Identifier:: 1316913

DOI:: 10.17188/1316913

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                    The Materials Project. Materials Data on LaTaN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316913.

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                    The Materials Project. Materials Data on LaTaN3 by Materials Project.  United States.  doi:10.17188/1316913.

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                    The Materials Project. 2020.  
"Materials Data on LaTaN3 by Materials Project".  United States.  doi:10.17188/1316913.  https://www.osti.gov/servlets/purl/1316913. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1316913,

  title        = {Materials Data on LaTaN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaTaN3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of La–N bond distances ranging from 2.49–3.01 Å. Ta5+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Ta–N bond distances ranging from 2.00–2.18 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Ta5+ atoms. In the second N+2.67- site, N+2.67- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the third N+2.67- site, N+2.67- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Ta5+, and one N+2.67- atom. The N–N bond length is 1.47 Å.},

  doi          = {10.17188/1316913},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)