Materials Data on Na4BrN3 by Materials Project

Na4N3Br crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Na4N3 framework. In the Na4N3 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.41 Å) and two longer (2.91 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a T-shaped geometry to three N3- atoms. There are two shorter (2.33 Å) and one longer (2.49 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.90 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to seven Na1+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Na1+ atoms.