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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaLi5N2 by Materials Project

NaLi5N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Na–Li bond lengths are 2.29 Å. All Na–N bond lengths are 2.62 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Na1+, two equivalent Li1+, and four N3- atoms to form a mixture of distorted edge, face, and corner-sharing LiNa2Li2N4 tetrahedra. Both Li–Li bond lengths are 2.25 Å. There are two shorter (2.25 Å) and two longer (2.29 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and twelve Li1+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and ten Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi5N2 by Materials Project

NaLi5N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (2.49 Å) and one longer (2.72 Å) Na–N bond lengths. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (1.98 Å) and one longer (2.43 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.03 Å) and two longer (2.16 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.06 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to one Na1+ and seven Li1+ atoms. In the second N3- site, N3- is bonded to two equivalent Na1+ and five Li1+ atoms to form a mixture of distorted corner and edge-sharing NNa2Li5 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi5N2 by Materials Project

NaLi5N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.53 Å) and one longer (2.55 Å) Na–N bond lengths. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Li–N bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.21 Å) and two longer (2.29 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent N3- atoms. There is one shorter (1.93 Å) and one longer (1.97 Å) Li–N bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.05 Å) and one longer (2.27 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.10 Å) and one longer (2.16 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to one Na1+ and seven Li1+ atoms. In the second N3- site, N3- is bonded in a 8-coordinate geometry to two equivalent Na1+ and six Li1+ atoms.

36 MATERIALS SCIENCE↗