National Renewable Energy Laboratory, Golden, Colorado 80401, USA.
Phys Rev Lett. 2010 Aug 13;105(7):075501. doi: 10.1103/PhysRevLett.105.075501. Epub 2010 Aug 10.
The A2BO4 spinel oxides are distinguished by having either a normal (N) or an inverse (I) distribution of the A, B cations on their sublattices. A point-ion electrostatic model parametrized by the oxygen displacement parameter u and by the relative cation valencies Z{A} vs Z{B} provides a simple rule for the structural preference for N or I: if Z{A}>Z{B} the structure is normal for u>0.2592 and inverse for u<0.2578, while if Z{A}<Z{B} the structure is normal for u<0.2550 and inverse for u>0.2578. This rule is illustrated for the known spinel oxides, proving to be ∼98% successful.
尖晶石氧化物的 A2BO4 以其亚晶格上 A、B 阳离子的正常(N)或反演(I)分布为特征。一个由氧位移参数 u 和相对阳离子价态 Z{A} 与 Z{B} 参数化的点离子静电模型为 N 或 I 的结构偏好提供了一个简单的规则:如果 Z{A}>Z{B},则对于 u>0.2592,结构为正常,对于 u<0.2578,结构为反演;而如果 Z{A}<Z{B},则对于 u<0.2550,结构为正常,对于 u>0.2578,结构为反演。该规则适用于已知的尖晶石氧化物,证明成功率约为 98%。