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DOE OSTI · 1266526

Materials Data on Li3ScN2 by Materials Project

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Abstract

Li3ScN2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.09–2.41 Å. Sc3+ is bonded to four N3- atoms to form corner-sharing ScN4 tetrahedra. There are one shorter (2.11 Å) and three longer (2.12 Å) Sc–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a hexagonal bipyramidal geometry to six equivalent Li1+ and two equivalent Sc3+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to six equivalent Li1+ and two equivalent Sc3+ atoms.

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36 MATERIALS SCIENCEcrystal structureLi-N-ScLi3ScN2

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2020-05-02. Materials Data on Li3ScN2 by Materials Project. https://doi.org/10.17188/1266526

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