Benjamin S Hulbert, Julia E Brodecki, Waltraud M Kriven
{"title":"NaZr2(PO4)3 型材料的晶体结构解与高温热膨胀。","authors":"Benjamin S Hulbert, Julia E Brodecki, Waltraud M Kriven","doi":"10.1107/S2052520624001598","DOIUrl":null,"url":null,"abstract":"<p><p>The NaZr<sub>2</sub>P<sub>3</sub>O<sub>12</sub> family of materials have shown low and tailorable thermal expansion properties. In this study, SrZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> (SrO·4ZrO<sub>2</sub>·3P<sub>2</sub>O<sub>5</sub>), CaZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> (CaO·4ZrO<sub>2</sub>·3P<sub>2</sub>O<sub>5</sub>), MgZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> (MgO·4ZrO<sub>2</sub>·3P<sub>2</sub>O<sub>5</sub>), NaTi<sub>2</sub>P<sub>3</sub>O<sub>12</sub> [½(Na<sub>2</sub>O·4TiO<sub>2</sub>·3P<sub>2</sub>O<sub>5</sub>)], NaZr<sub>2</sub>P<sub>3</sub>O<sub>12</sub> [½(Na<sub>2</sub>O·4ZrO<sub>2</sub>·3P<sub>2</sub>O<sub>5</sub>)], and related solid solutions were synthesized using the organic-inorganic steric entrapment method. The samples were characterized by in-situ high-temperature X-ray diffraction from 25 to 1500°C at the Advanced Photon Source and National Synchrotron Light Source II. The average linear thermal expansion of SrZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> and CaZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> was between -1 × 10<sup>-6</sup> per °C and 6 × 10<sup>-6</sup> per °C from 25 to 1500°C. The crystal structures of the high-temperature polymorphs of CaZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> and SrZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> with R3c symmetry were solved by Fourier difference mapping and Rietveld refinement. This polymorph is present above ∼1250°C. This work measured thermal expansion coefficients to 1500°C for all samples and investigated the differences in thermal expansion mechanisms between polymorphs and between compositions.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":null,"pages":null},"PeriodicalIF":1.3000,"publicationDate":"2024-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10994170/pdf/","citationCount":"0","resultStr":"{\"title\":\"Crystal structure solution and high-temperature thermal expansion in NaZr<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub>-type materials.\",\"authors\":\"Benjamin S Hulbert, Julia E Brodecki, Waltraud M Kriven\",\"doi\":\"10.1107/S2052520624001598\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The NaZr<sub>2</sub>P<sub>3</sub>O<sub>12</sub> family of materials have shown low and tailorable thermal expansion properties. In this study, SrZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> (SrO·4ZrO<sub>2</sub>·3P<sub>2</sub>O<sub>5</sub>), CaZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> (CaO·4ZrO<sub>2</sub>·3P<sub>2</sub>O<sub>5</sub>), MgZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> (MgO·4ZrO<sub>2</sub>·3P<sub>2</sub>O<sub>5</sub>), NaTi<sub>2</sub>P<sub>3</sub>O<sub>12</sub> [½(Na<sub>2</sub>O·4TiO<sub>2</sub>·3P<sub>2</sub>O<sub>5</sub>)], NaZr<sub>2</sub>P<sub>3</sub>O<sub>12</sub> [½(Na<sub>2</sub>O·4ZrO<sub>2</sub>·3P<sub>2</sub>O<sub>5</sub>)], and related solid solutions were synthesized using the organic-inorganic steric entrapment method. The samples were characterized by in-situ high-temperature X-ray diffraction from 25 to 1500°C at the Advanced Photon Source and National Synchrotron Light Source II. The average linear thermal expansion of SrZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> and CaZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> was between -1 × 10<sup>-6</sup> per °C and 6 × 10<sup>-6</sup> per °C from 25 to 1500°C. The crystal structures of the high-temperature polymorphs of CaZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> and SrZr<sub>4</sub>P<sub>6</sub>O<sub>24</sub> with R3c symmetry were solved by Fourier difference mapping and Rietveld refinement. This polymorph is present above ∼1250°C. This work measured thermal expansion coefficients to 1500°C for all samples and investigated the differences in thermal expansion mechanisms between polymorphs and between compositions.</p>\",\"PeriodicalId\":7320,\"journal\":{\"name\":\"Acta crystallographica Section B, Structural science, crystal engineering and materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.3000,\"publicationDate\":\"2024-04-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10994170/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta crystallographica Section B, Structural science, crystal engineering and materials\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1107/S2052520624001598\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/3/22 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta crystallographica Section B, Structural science, crystal engineering and materials","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1107/S2052520624001598","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/3/22 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Crystal structure solution and high-temperature thermal expansion in NaZr2(PO4)3-type materials.
The NaZr2P3O12 family of materials have shown low and tailorable thermal expansion properties. In this study, SrZr4P6O24 (SrO·4ZrO2·3P2O5), CaZr4P6O24 (CaO·4ZrO2·3P2O5), MgZr4P6O24 (MgO·4ZrO2·3P2O5), NaTi2P3O12 [½(Na2O·4TiO2·3P2O5)], NaZr2P3O12 [½(Na2O·4ZrO2·3P2O5)], and related solid solutions were synthesized using the organic-inorganic steric entrapment method. The samples were characterized by in-situ high-temperature X-ray diffraction from 25 to 1500°C at the Advanced Photon Source and National Synchrotron Light Source II. The average linear thermal expansion of SrZr4P6O24 and CaZr4P6O24 was between -1 × 10-6 per °C and 6 × 10-6 per °C from 25 to 1500°C. The crystal structures of the high-temperature polymorphs of CaZr4P6O24 and SrZr4P6O24 with R3c symmetry were solved by Fourier difference mapping and Rietveld refinement. This polymorph is present above ∼1250°C. This work measured thermal expansion coefficients to 1500°C for all samples and investigated the differences in thermal expansion mechanisms between polymorphs and between compositions.
期刊介绍：
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.
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