Materials Data on Na5LiN2 by Materials Project

Abstract

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.