The chapter provides an overview of the recent developments in the methods and applications of the Bond Valence Model (BVM) since 2000. The BVM, first described in Ian David Brown's 2002 book, is a comprehensive framework for understanding and predicting the structures of inorganic compounds, particularly those with polar bonds. The review covers advancements in methodology, including the determination of conventional bond valence parameters, the nature of bond valence, and the maximum length of bonds. It also explores alternative expressions for bond valence, van der Waals radii, and differences between structures in ICSD and CSD databases.
The chapter further discusses distorted ion environments, electronic and steric distortions, and the global instability index. It delves into the theoretical basis of the BVM, including heuristic principles such as maximum symmetry, electroneutrality, local charge neutrality, and equal valence. Theorems and rules, such as the compressibility rule, distortion theorem, and valence matching rule, are explained, along with their implications for understanding and predicting crystal structures.
The review highlights the complementary nature of the BVM with other structural models, such as the two-body potential model, and its applications in various fields, including mineralogy, biology, and quantum mechanical simulations. It emphasizes the model's ability to provide chemical insights that are not easily derived from energy-based models and its utility in conceptual modeling.
Finally, the chapter touches on the challenges and limitations of the BVM, particularly in modeling structures with complex electronic and steric constraints. It concludes with a discussion of future opportunities for further development and the model's potential in addressing unexplored areas of chemical structure and bonding.The chapter provides an overview of the recent developments in the methods and applications of the Bond Valence Model (BVM) since 2000. The BVM, first described in Ian David Brown's 2002 book, is a comprehensive framework for understanding and predicting the structures of inorganic compounds, particularly those with polar bonds. The review covers advancements in methodology, including the determination of conventional bond valence parameters, the nature of bond valence, and the maximum length of bonds. It also explores alternative expressions for bond valence, van der Waals radii, and differences between structures in ICSD and CSD databases.
The chapter further discusses distorted ion environments, electronic and steric distortions, and the global instability index. It delves into the theoretical basis of the BVM, including heuristic principles such as maximum symmetry, electroneutrality, local charge neutrality, and equal valence. Theorems and rules, such as the compressibility rule, distortion theorem, and valence matching rule, are explained, along with their implications for understanding and predicting crystal structures.
The review highlights the complementary nature of the BVM with other structural models, such as the two-body potential model, and its applications in various fields, including mineralogy, biology, and quantum mechanical simulations. It emphasizes the model's ability to provide chemical insights that are not easily derived from energy-based models and its utility in conceptual modeling.
Finally, the chapter touches on the challenges and limitations of the BVM, particularly in modeling structures with complex electronic and steric constraints. It concludes with a discussion of future opportunities for further development and the model's potential in addressing unexplored areas of chemical structure and bonding.