Materials Data on LaWN3 by Materials Project

doi:10.17188/1316923

Title: Materials Data on LaWN3 by Materials Project

Abstract

LaWN3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.53–2.98 Å. W6+ is bonded to six N3- atoms to form corner-sharing WN6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are two shorter (2.02 Å) and four longer (2.03 Å) W–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent W6+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent W6+ atoms.

Publication Date:: 2020-04-29

Other Number(s):: mp-989630

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; LaWN3; La-N-W

OSTI Identifier:: 1316923

DOI:: 10.17188/1316923

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                    The Materials Project. Materials Data on LaWN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316923.

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                    The Materials Project. Materials Data on LaWN3 by Materials Project.  United States.  doi:10.17188/1316923.

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                    The Materials Project. 2020.  
"Materials Data on LaWN3 by Materials Project".  United States.  doi:10.17188/1316923.  https://www.osti.gov/servlets/purl/1316923. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1316923,

  title        = {Materials Data on LaWN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaWN3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.53–2.98 Å. W6+ is bonded to six N3- atoms to form corner-sharing WN6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are two shorter (2.02 Å) and four longer (2.03 Å) W–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent W6+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent W6+ atoms.},

  doi          = {10.17188/1316923},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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 LaWN3 by Materials Project

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LaWN3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.45–2.63 Å. W6+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing WN5 trigonal bipyramids. There are a spread of W–N bond distances ranging from 1.81–2.12 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent La3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing NLa3W tetrahedra. Inmore »« less
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LaWN3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.51 Å) and four longer (2.85 Å) La–N bond lengths. W6+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.81 Å) and four longer (2.01 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent La3+ and two equivalent W6+ atoms to form a mixture of distorted edge and corner-sharing NLa2W2 trigonal pyramids. In the secondmore »« less
Materials Data on LaWN3 by Materials Project

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LaWN3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to six equivalent N3- atoms. There are three shorter (2.56 Å) and three longer (2.65 Å) La–N bond lengths. W6+ is bonded to six equivalent N3- atoms to form corner-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.90 Å) and three longer (2.20 Å) W–N bond lengths. N3- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent W6+ atoms.
Materials Data on LaWN3 by Materials Project

Dataset The Materials Project

LaWN3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to nine equivalent N3- atoms. There are three shorter (2.59 Å) and six longer (2.87 Å) La–N bond lengths. W6+ is bonded to six equivalent N3- atoms to form distorted corner-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three shorter (1.89 Å) and three longer (2.19 Å) W–N bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent W6+ atoms.

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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)