Synthesis and crystal structure of LiBa2N and identification of LiBa3N

The metal-rich part of the LiBaN system was investigated using powder and single-crystal X-ray diffraction analysis. The crystal structures of two new ternary subnitrides, LiBa2N and of LiBa3N, were determined from single-crystal and powder X-ray diffraction data, respectively. LiBa2N has a tetragonal structure (space group, P42/nmc, Z=8, a=7.980(1), c=14.263(2) Å). The structure contains infinite mutually perpendicular rows of edge-sharing LiBa5N octahedra. LiBa3N is isostructural with NaBa3N (P63/mmc, Z=2, a=8.182(1), c=6.922(4) Å).

Tetragonal unit cell of LiBa2N.Figure optionsDownload as PowerPoint slide