Borates or phosphates? That is the question.

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Materials Science

Background:

• Chemical nomenclature, particularly for polyanionic groups and ternary compounds, faces ambiguities.
• Existing classifications for boron phosphate (BPO4) and boron arsenate (BAsO4) have been in place for nearly a century.
• The predictive power of chemical structure-property relationships is limited by nomenclature inconsistencies.

Purpose of the Study:

• To re-evaluate and correct the nomenclature of specific ternary compounds, specifically boron phosphate and boron arsenate.
• To demonstrate how computational methods can refine chemical naming conventions.
• To enhance the predictive capabilities of chemical classification systems.

Main Methods:

• Utilized quantum mechanics calculations to analyze the structure and bonding of boron phosphate and boron arsenate.
• Compared computational findings with existing chemical nomenclature rules and classifications.
• Explored the implications of revised nomenclature on predicting structures and phase transitions of related compounds.

Main Results:

• Boron phosphate (BPO4) should be renamed phosphorus borate (PBO4).
• Boron arsenate (BAsO4) should be renamed arsenic borate (AsBO4).
• The proposed nomenclature revisions significantly improve the predictive accuracy of structure-property maps for related materials.

Conclusions:

• The study successfully revises the nomenclature for boron phosphate and boron arsenate, classifying them as phosphorus borate and arsenic borate, respectively.
• Quantum mechanics calculations are a valuable tool for improving and validating chemical nomenclature.
• Accurate chemical nomenclature is crucial for classifying compounds, understanding their properties, and predicting new materials and their transformations.