Materials Data on NaLi2N by Materials Project
NaLi2N is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Li1+ and six equivalent N3- atoms. All Na–Li bond lengths are 2.35 Å. All Na–N bond lengths are 2.71 Å. Li1+ is bonded to four equivalent Na1+ and four equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing LiNa4N4 tetrahedra. All Li–N bond lengths are 2.35 Å. N3- is bonded in a distorted body-centered cubic geometry to six equivalent Na1+ and eight equivalent Li1+ atoms.
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