Materials Data on LaWN3 by Materials Project

doi:10.17188/1316823

Title: Materials Data on LaWN3 by Materials Project

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Abstract

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.

Publication Date:: 2020-07-23

Other Number(s):: mp-989524

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; La-N-W; LaWN3; crystal structure

OSTI Identifier:: 1316823

DOI:: https://doi.org/10.17188/1316823

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                    Materials Data on LaWN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316823.

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                    Materials Data on LaWN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316823

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                    2020.  
"Materials Data on LaWN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316823.  https://www.osti.gov/servlets/purl/1316823. Pub date:Thu Jul 23 04:00:00 UTC 2020

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@article{osti_1316823,

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

  
  abstractNote = {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.},

  doi          = {10.17188/1316823},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316823

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Materials Data on LaWN3 by Materials Project

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LaWN3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to nine equivalent N3- atoms. There are three shorter (2.56 Å) and six longer (2.84 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 17°. All W–N bond lengths are 2.03 Å. N3- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent W6+ atoms.
Materials Data on LaWN3 by Materials Project

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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 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.
Materials Data on LaWN3 by Materials Project

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LaWN3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.55–2.73 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of La–N bond distances ranging from 2.46–3.04 Å. W6+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of W–N bond distances ranging from 1.82–2.51 Å. There are fourmore »« less
Materials Data on LaWN3 by Materials Project

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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+more »« less

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