Resumen:
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[EN] Phase change materials (PCMs), which bear a strong relationship with pnictogens (group V or 15) and chalcogens (group VI or 16), are mostly chalcogens related to AIVBVI and AV2BVI3 families. The exceptional properties ...[+]
[EN] Phase change materials (PCMs), which bear a strong relationship with pnictogens (group V or 15) and chalcogens (group VI or 16), are mostly chalcogens related to AIVBVI and AV2BVI3 families. The exceptional properties and technological applications of PCMs have sparked interest in the nature of the unconventional chemical bonding present in the crystalline phases of PCMs, which has been reported as resonant, hypervalent, electron-rich multicenter, three-center-four-electron, and metavalent bonding along the last seventy years. This unconventional bond is also expected to occur at high pressure in most pnictogens, chalcogens, and AIVBVI and AV2BVI3 compounds that are not PCMs at room pressure. These compounds are characterized at room pressure by a mixture of primary covalent pp sigma-bonds and secondary bonds in which the lone electron pairs (LEPs) are involved. In this work, we provide evidence of the existence of an unconventional bonding (similar to that of PCMs) in the highpressure phases of pnictogens and chalcogens using theoretical simulations. We also unravel the mechanism of its formation and how it depends on the type of LEP present in secondary bonds. Moreover, we show that the unconventional bond of PCMs is the electron-deficient multicenter bond. This comprehensive understanding of chemical bonding in pnictogens and chalcogens, which can be extrapolated to advanced materials, such as PCMs, will play a crucial role in explaining the structure and properties of advanced materials as well as in enhancing their applications.; Phase change materials (PCMs), which bear a strong relationship with pnictogens (group V or 15) and chalcogens (group VI or 16), are mostly chalcogens related to AIVBVI and AV2BVI3 families.
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Código del Proyecto:
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info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106383GB-C42/ES/SESQUIOXIDOS Y COMPUESTOS METAVALENTES BAJO CONDICIONES EXTREMAS/
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info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106383GB-C42/ES/SESQUIOXIDOS Y COMPUESTOS METAVALENTES BAJO CONDICIONES EXTREMAS/
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106383GB-C43/ES/SIMULACIONES AB INITIO DE MATERIALES AVANZADOS BAJO CONDICIONES EXTREMAS/
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-125518NB-I00/ES/ESTABILIDAD ESTRUCTURAL Y REACTIVIDAD DE FASES DENSAS DE CO2 Y CARBONATOS A ALTA TEMPERATURA Y EN DISTINTOS ENTORNOS QUIMICOS/
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-138076NB-C42/ES/ESTUDIO DE SESQUIOXIDOS, SESQUICALCOGENUROS Y COMPUESTOS MULTICENTRO EN CONDICIONES EXTREMAS/
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-138076NB-C44/ES/SIMULACIONES DESDE PRIMEROS PRINCIPIOS PARA EL ESTUDIO DE LA MATERIA BAJO CONDICIONES EXTREMAS/
info:eu-repo/grantAgreement/FICYT//AYUD%2F2021%2F51036/
info:eu-repo/grantAgreement/FICYT//TED2021-129457B-I00/
info:eu-repo/grantAgreement/GVA//CIPROM%2F2021%2F075/
info:eu-repo/grantAgreement/GVA//MFA%2F2022%2F025/
info:eu-repo/grantAgreement/MINECO//RYC-2016-20301/
info:eu-repo/grantAgreement/AEI//RED2022-134388-T/
info:eu-repo/grantAgreement/MICINN//PRTR-C17.I1/
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Agradecimientos:
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This publication is financed by the Spanish Ministerio de Ciencia e Innovacion and the Agencia Estatal de Investigacion MCIN/AEI/10.13039/501100011033 as part of the project MALTA Consolider Team network (RED2022-134388-T) ...[+]
This publication is financed by the Spanish Ministerio de Ciencia e Innovacion and the Agencia Estatal de Investigacion MCIN/AEI/10.13039/501100011033 as part of the project MALTA Consolider Team network (RED2022-134388-T) and I+D+i projects PID2019-106383GB-42/43, PGC2021-125518NB-I00, and PID2022-138076NB-C42/C44 co-financed by EU FEDER funds, by the project PROMETEO CIPROM/2021/075 (GREENMAT) financed by Generalitat Valenciana, and by the project AYUD/2021/51036 financed by Principality of Asturias (FICYT) and co-financed by EU FEDER. This study also forms part of the Advanced Materials programme supported by MCIN with funding from European Union NextGenerationEU (PRTR-C17.I1), by Generalitat Valenciana through the project MFA/2022/025 (ARCANGEL), and by the Principality of Asturias (FICYT) through the project TED2021-129457B-I00. AOR also thanks the Spanish MINECO for a Ramon y Cajal fellowship (RyC-2016-20301). We would like to express our gratitude to Jose Manuel Recio, Juan & Aacute;ngel Sans, & Aacute;lvaro Lobato, Julia Contreras-Garcia, David Santamaria-Perez, Maria Consuelo Jimenez-Molero, Matteo Savastano, and & Aacute;ngel Vegas for their insightful and engaging discussions on our findings. Their input and feedback greatly enriched the development of this article. Particularly, we want to acknowledge & Aacute;lvaro Lobato and Julia Contreras-Garcia, who called our attention to the hypercoordination in the atomic/polymeric phases of nitrogen and hydrogen at HP, respectively.
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