Materials Data on Na3BN2 by Materials Project

Abstract

Na3BN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- atoms to form corner-sharing NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.42–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.50–2.80 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.49–2.65 Å. B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to six Na1+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to six Na1+ and one B3+ atom.