Enumeration as a Tool for Structure Solution: A Materials Genomic Approach to Solving the Cation-Ordered Structure of Na3V2(PO4)2F3

Gerard S. Mattei,John M. Dagdelen,Matteo Bianchini,Alex M. Ganose,Anubhav Jain,Emmanuelle Suard,Francois Fauth,Christian Masquelier,Laurence Croguennec,Gerbrand Ceder,Kristin A. Persson,Peter G. Khalifah

Chemistry of Materials（2020）

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摘要

While powder diffraction methods are routinely utilized to optimize structural models for compounds whose crystal structures are known, the determination of unknown structures is far more challengi...

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