Anion distribution in Zr2ON2

被引：37

作者：

Bredow, T

Lerch, M

机构：

[1] Univ Hannover, D-30167 Hannover, Germany

[2] Tech Univ Berlin, Inst Chem, D-10623 Berlin, Germany

来源：

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE | 2004年 / 630卷 / 13-14期

关键词：

zirconium oxynitride; DFT calculation; anion distribution;

D O I：

10.1002/zaac.200400166

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The effect of the distribution of N and O ions on the lattice energy of Zr2ON2 has been investigated with periodic first-principles calculations. It was found that the ordered Ibca structure is energetically unstable with respect to interchanges of N and O atoms. The stabilization has been 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.

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页码：2262 / 2266

页数：5

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