Materials Data on Li10BrN3 by Materials Project

Abstract

Li10N3Br crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.98 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent Br1- atoms. Both Li–N bond lengths are 2.09 Å. Both Li–Br bond lengths are 2.90 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.94 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.04 Å. N3- is bonded to seven Li1+ atoms to form a mixture of corner and edge-sharing NLi7 pentagonal bipyramids. Br1- is bonded in a 6-coordinate geometry to six equivalent Li1+ atoms.