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2005
Theory of the condensed state
D 1000
Anion Distribution in Zr2ON2. — The effect of the distribution of N and O ions on
lattice energy of Zr2ON2 is studied by periodic first-principles calculations. The
06- 003 the
ordered Ibca structure is found to be energetically unstable with respect to interchanges
of N and O atoms. The stabilization are correlated with the N—N and O—O coordination. The average coordination numbers of the most stable configuration are similar to
those of a statistical anion distribution. The calculated electronic structure is in agreement with experimental observations. — (BREDOW*, T.; LERCH, M.; Z. Anorg.
Allg. Chem. 630 (2004) 13-14, 2262-2266; Theor. Chem., Univ. Hannover,
D-30167 Hannover, Germany; Eng.) — Schramke
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