Tolerance factor, phase stability and order–disorder of the pyrochlore structure,Inorganic Chemistry Frontiers

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Tolerance factor, phase stability and order–disorder of the pyrochlore structure
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2020-02-14 , DOI: 10.1039/d0qi00016g
Zhen Song _{1,

2,

3,

4,

5} , Quanlin Liu _{1,

2,

3,

4,

5}

Affiliation

The tolerance factor is a structural indicator that connects the crystal structure and chemical composition. In this work, we establish the tolerance factor for pyrochlore A₂B₂O₇-type compounds, using ionic radii of the compositional species. It is derived following similar procedures to those of perovskite and garnet structures. More than 180 A₂B₂O₇ type compounds are examined to test its validity in predicting the pyrochlore phase stability. It can also be used to understand the reverse and order–disorder cationic occupations. This structural descriptor could be used together with machine learning or high-throughput screening methods for new material design and discovery.

中文翻译：

烧绿石结构的容差因子，相稳定性和有序无序

公差因子是连接晶体结构和化学成分的结构指标。在这项工作中，我们使用组成物种的离子半径建立了烧绿石A ₂ B ₂ O ₇型化合物的耐受因子。它是按照与钙钛矿和石榴石结构相似的程序衍生的。检查了超过180种A ₂ B ₂ O ₇型化合物，以测试其在预测烧绿石相稳定性中的有效性。它也可以用来理解逆向和无序阳离子职业。该结构描述符可以与机器学习或高通量筛选方法一起用于新材料的设计和发现。

更新日期：2020-02-14

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