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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Structure prediction of ordered and disordered multiple octahedral cation perovskites using SPuDS.
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Structure prediction of ordered and disordered multiple octahedral cation perovskites using SPuDS.

机译：使用SPuDS预测有序和无序的多个八面体阳离子钙钛矿的结构预测。

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摘要

The software package SPuDS has previously been shown to accurately predict crystal structures of AMX(3) and A(1 - x)A'(x)MX(3) perovskites that have undergone octahedral tilting distortions. This paper describes the extension of this technique and its accuracy for A(2)MM'X(6) ordered double perovskites with the aristotype Fmoverline 3m cubic structure, as well as those that have undergone octahedral tilting distortions. A survey of the literature shows that roughly 70% of all ordered double perovskites undergo octahedral tilting distortions. Of the 11 distinct types of octahedral tilting that can occur in ordered perovskites, five tilt systems account for approximately 97% of the reported structures. SPuDS can calculate structures for the five dominant tilt systems, Fmoverline 3m (a(0)a(0)a(0)), I4/m (a(0)a(0)c(-)), Roverline 3 (a(-)a(-)a(-)), I2/m (a(0)b(-)b(-)) and P2(1) (a(-)a(-)b(+)), as well as two additional tilt systems, Pnoverline 3 (a(+)a(+)a(+)) and P4/mnc (a(0)a(0)c(+)). Comparison with reported crystal structures shows that SPuDS is quite accurate at predicting distortions driven by octahedral tilting. The favored modes of octahedral tilting in ordered double perovskites are compared and contrasted with those in AMX(3) perovskites. Unit-cell pseudosymmetry in Sr- and Ca-containing double perovskites is also examined. Experimentally, Sr(2)MM'O(6) compounds show a much stronger tendency toward pseudosymmetry than do Ca(2)MM'O(6) compounds with similar tolerance factors.
机译：以前已显示软件包SPuDS可以准确预测经过八面体倾斜变形的AMX（3）和A（1-x）A'（x）MX（3）钙钛矿的晶体结构。本文介绍了此技术的扩展及其对Aristotype Fm overline 3m立方结构的A（2）MM'X（6）有序双钙钛矿以及经历八面体倾斜变形的钙钛矿的准确性。文献调查表明，所有有序钙钛矿中大约有70％经历了八面体倾斜变形。在有序钙钛矿中可能会发生11种不同类型的八面体倾斜，其中五个倾斜系统约占报告结构的97％。 SPuDS可以计算五个主要倾斜系统的结构Fm overline 3m（a（0）a（0）a（0）），I4 / m（a（0）a（0）c（-）），R 上划线3（a（-）a（-）a（-）），I2 / m（a（0）b（-）b（-））和P2（1）/ n（a（-）a（-） b（+））以及两个附加倾斜系统Pn overline 3（a（+）a（+）a（+））和P4 / mnc（a（0）a（0）c（+）） 。与已报道的晶体结构比较表明，SPuDS在预测八面体倾斜引起的变形方面非常准确。将有序双钙钛矿中八面体倾斜的首选模式与AMX（3）钙钛矿中的八面体倾斜进行了比较和对比。还检查了含Sr和Ca的双重钙钛矿中的晶胞伪对称性。实验上，Sr（2）MM'O（6）化合物比具有相似耐受因子的Ca（2）MM'O（6）化合物表现出更强的伪对称倾向。

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