Crystal structure of β-ZrNCl refined from X-ray powder diffraction data, electronic band structures of β-ZrNCl and superconducting LixZrNCl

Beta-ZrNCl was prepared using a new synthetic route via thermal decomposition of (NH4)(2)ZrCl6. Tne crystal structure of beta-ZrNCl was refined using X-ray powder diffraction data (R(3) over bar m 3m, a = 3.60388(4), c - 27.6719(4), R-t = 0.049, R-p = 0.120). The electronic band structure of beta-ZrNCl and the previously reported superconducting Li0.16ZrNCl was calculated by Extended Huckel and LMTO methods. The results of the band structure calculation show that the nature of superconductivity in LixZrNCl is rather related to the 3D analogue ZrN than to copper based high-temperature superconductors. (C) 1999 Elsevier Science B.V. All rights reserved.