Barium fluoride crystal is an alkaline earth fluoride, belonging to the cubic crystal system with a face centered cubic structure. Its lattice constant is 0.6196nm, and the spatial group is Fm3m. In barium fluoride crystals, each barium atom is surrounded by eight fluoride ions, forming an anionic cubic rest structure unit. Each fluoride ion is surrounded by four barium ions, forming a coordinated tetrahedral structure unit. This structure allows barium ions to be located at the cubic center lattice, forming a tight packing.
The structural characteristics of barium fluoride crystals give them some unique physical and chemical properties. For example, barium fluoride crystals have high refractive index and high transparency, making them widely used in the field of optics. In addition, barium fluoride crystals also have high chemical and thermal stability, which can maintain stability in high temperatures and harsh environments.
In solid state, barium fluoride crystals have a fluorite type structure, while under high pressure, they can transform into lead chloride type structures. In the gaseous state, barium fluoride molecules exist in the form of BaF2, with an F-Ba-F bond angle of approximately 108 °, which contradicts the prediction of valence layer electron pair repulsion theory. The results from ab initio calculations show that this is the result of the participation of the d-orbitals of the barium atom, or it may be due to the polarization effect of the electrons in the barium inner layer, which generates a tetrahedral charge distribution around the barium atom and interacts with the Ba-F bond.
In summary, the structure of barium fluoride crystals is the basis for their unique properties and applications. By deeply understanding and studying the structure of barium fluoride crystals, we can better understand their properties and applications, and promote technological progress and development in related fields.
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