Materials Data on Li3BN2 by Materials Project

Abstract

Li3BN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.04–2.51 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.19 Å. B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to six Li1+ and one B3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to six Li1+ and one B3+ atom.