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Borates or phosphates? That is the question

Abstract : Chemistry nomenclature is perceived to be a closed topic. However, we show here that the identification of polyanionic groups is still ambiguous and so is the nomenclature for some ternary compounds. We work through two examples, boron phosphate (BPO4) and boron arsenate (BAsO4), which were assigned to the large phosphate and arsenate families, respectively, more than a century ago. Through the results of this Account, we determine that these two compounds should be renamed as: phosphorous borate (PBO4) and arsenic borate (AsBO4). Beyond epistemology, this has palatable consequences at several levels in the predictive character of Chemistry. It paves the way for future work on the possible synthesis of SbBO4 and BiBO4, and it also renders previous structure field maps completely predictive, allowing us to foresee the structure and phase transitions of NbBO4 and TaBO4. Overall, this work demonstrates that Quantum Mechanics calculations can contribute to the improvement of current chemistry nomenclature. Such a revisiting is necessary to classify compounds and understand their properties, leading to the main final aim of a chemist: predicting new compounds, their structures, and their transformations.
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Submitted on : Monday, June 29, 2020 - 3:15:37 PM
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Julia Contreras-García, F Izquierdo-Ruiz, M Marqués, F Manjón. Borates or phosphates? That is the question. Acta Crystallographica Section A Foundations and Advances, International Union of Crystallography, 2020, A76, pp.197-205. ⟨10.1107/S2053273319016826⟩. ⟨hal-02879125⟩



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