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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na5LiN2 by Materials Project

Na5LiN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.56–2.61 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.57 Å) and one longer (2.63 Å) Na–N bond lengths. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.60 Å. In the fifth Na1+ site, Na1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.20 Å. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to eight Na1+ atoms to form a mixture of distorted corner and edge-sharing NNa8 hexagonal bipyramids. In the second N3- site, N3- is bonded to six Na1+ and two equivalent Li1+ atoms to form distorted NNa6Li2 hexagonal bipyramids that share corners with two equivalent NNa6Li2 hexagonal bipyramids and edges with six NNa8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5LiN2 by Materials Project

Na5LiN2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 tetrahedra. There are two shorter (2.53 Å) and two longer (2.62 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent N3- atoms. There are one shorter (2.45 Å) and one longer (2.63 Å) Na–Li bond lengths. There are one shorter (2.68 Å) and one longer (2.69 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 tetrahedra. There are two shorter (2.75 Å) and two longer (2.77 Å) Na–N bond lengths. In the fourth Na1+ site, Na1+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.81 Å) Na–N bond lengths. Li1+ is bonded in a 4-coordinate geometry to four equivalent Na1+ and four equivalent N3- atoms. There are two shorter (2.44 Å) and two longer (2.68 Å) Li–N bond lengths. N3- is bonded in a 10-coordinate geometry to eight Na1+ and two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5LiN2 by Materials Project

Na5LiN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.63 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.56–2.62 Å. In the third Na1+ site, Na1+ is bonded in a linear geometry to two equivalent N3- atoms. There are one shorter (2.19 Å) and one longer (2.20 Å) Na–N bond lengths. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.56–2.62 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.56 Å) and one longer (2.63 Å) Na–N bond lengths. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There are one shorter (2.19 Å) and one longer (2.20 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Na1+ and two equivalent Li1+ atoms to form a mixture of distorted corner and edge-sharing NNa6Li2 hexagonal bipyramids. In the second N3- site, N3- is bonded to eight Na1+ atoms to form distorted NNa8 hexagonal bipyramids that share corners with two equivalent NNa8 hexagonal bipyramids and edges with six NNa6Li2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗