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A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density

2002; American Chemical Society; Volume: 124; Issue: 49 Linguagem: Inglês

10.1021/ja027708t

1943-2984

Paula Mori‐Sánchez, Ángel Martín Pendás, Vı́ctor Luaña,

Crystallography and molecular interactions

The electron density of crystals contains all of the information required to complete a classification of their bonding types. We propose here a set of three different indexes, flatness, charge transfer, and molecularity, easily obtained from the experimental or theoretical electron density, which give rise to a classification in close resemblance to the classical van Arkel−Ketelaar diagrams.