Synthesis and crystal structure of LiBa2N and identification of LiBa3N

The metal-rich part of the Li-Ba-N 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, P4(2)/nMC, Z = 8, a = 7.980(1), c = 14.263(2) angstrom). The structure contains infinite mutually perpendicular rows of edge-sharing LiBa5N octahedra. LiBa3N is isostructural with NaBa3N (P6(3)/mmc, Z = 2, a = 8.182(1), c = 6.922(4)angstrom). (c) 2007 Elsevier Inc. All rights reserved.