The Limited Predictive Power of the Pauling Rules

George Janine; Waroquiers David; Di Stefano Davide; Petretto Guido; Rignanese Gian‐Marco; Hautier Geoffroy

摘要

Abstract >The Pauling rules have been used for decades to rationalise the crystal structures of ionic compounds. Despite their importance, there has been no statistical assessment of the performances of these five empirical rules so far. Here, we rigorously and automatically test all five Pauling rules for a large data set of around 5000 known oxides. We discuss each Pauling rule separately, stressing their limits and range of application in terms of chemistries and structures. We conclude that only 13?% of the oxides simultaneously satisfy the last four rules, indicating a much lower predictive power than expected. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“Main”XML：Lang =“en”> <标题类型=“main”>抽象</ title> >爸爸规则已被使用数十年来合理化离子化合物的晶体结构。尽管重要的是，到目前为止还没有对这五个实证规则的表现统计评估。在这里，我们严格并自动测试了大约5000个已知氧化物的大数据集的所有五个浦汶规则。我们分别讨论每个浦国规则，在化学和结构方面强调其限制和应用范围。我们得出结论，只有13个？％的氧化物同时满足最后四个规则，表明预测能力远远低于预期。</ p> </摘要> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-19011/'>《Angewandte Chemie》</a> <b style="margin: 0 2px;">|</b><span>2020年第19期</span><b style="margin: 0 2px;">|</b><span>共7页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=George Janine&option=202" target="_blank" rel="nofollow">George Janine;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Waroquiers David&option=202" target="_blank" rel="nofollow">Waroquiers David;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Di Stefano Davide&option=202" target="_blank" rel="nofollow">Di Stefano Davide;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Petretto Guido&option=202" target="_blank" rel="nofollow">Petretto Guido;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Rignanese Gian‐Marco&option=202" target="_blank" rel="nofollow">Rignanese Gian‐Marco;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hautier Geoffroy&option=202" target="_blank" rel="nofollow">Hautier Geoffroy;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Institute of Condensed Matter and NanosciencesUniversité catholique de LouvainChemin des étoiles 8 1348 Louvain-la-Neuve Belgium;</p> <p>Institute of Condensed Matter and NanosciencesUniversité catholique de LouvainChemin des étoiles 8 1348 Louvain-la-Neuve Belgium;</p> <p>Institute of Condensed Matter and NanosciencesUniversité catholique de LouvainChemin des étoiles 8 1348 Louvain-la-Neuve Belgium;</p> <p>Institute of Condensed Matter and NanosciencesUniversité catholique de LouvainChemin des étoiles 8 1348 Louvain-la-Neuve Belgium;</p> <p>Institute of Condensed Matter and NanosciencesUniversité catholique de LouvainChemin des étoiles 8 1348 Louvain-la-Neuve Belgium;</p> <p>Institute of Condensed Matter and NanosciencesUniversité catholique de LouvainChemin des étoiles 8 1348 Louvain-la-Neuve Belgium;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1188.html" title="应用化学">应用化学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=computational chemistry&option=203" rel="nofollow">computational chemistry;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=coordination environments&option=203" rel="nofollow">coordination environments;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=materials informatics&option=203" rel="nofollow">materials informatics;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=solid-state structures&option=203" rel="nofollow">solid-state structures;</a> </p> <div class="translation"> 机译：计算化学;协调环境;材料信息学;固态结构; 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