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DOE OSTI · 1316923

Materials Data on LaWN3 by Materials Project

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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.

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36 MATERIALS SCIENCEcrystal structureLa-N-WLaWN3

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2020-04-29. Materials Data on LaWN3 by Materials Project. https://doi.org/10.17188/1316923

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