Chiolite,a case study for combining NMR crystallography,diffraction and structural simulation |
| |
| Affiliation: | 1. Institut Lavoisier, 45, avenue des etats-unis, université de Versailles Saint-Quentin, 78035 Versailles cedex, France;2. Insitut universtaire de France, Strasbourg, France;3. Tectonique moléculaire du solide, UMR CNRS 7140, université Louis Pasteur, Strasbourg, France;1. Measurement Science and Standards, National Research Council Canada, 1200 Montreal Road, M40, Ottawa, Ontario, Canada K1A 0R6;2. Institute for Frontier Materials, Deakin University, Waurn Ponds Campus, Geelong, Victoria 3220, Australia;1. Sektion Kristallographie, Department für Geo- und Umweltwissenschaften, Ludwig-Maximilians-Universität München (LMU), Theresienstrasse 41, D-80333 Munich, Germany;2. Forschungsneutronenquelle Heinz Maier-Leibnitz (FRM II), Technische Universität München (TUM), Lichtenbergstrasse 1, D-85748 Garching, Germany;3. Chair E21, Physik-Department, Technische Universität München (TUM), James-Franck-Strasse 1, D-85748 Garching, Germany;4. Division of Materials Physics, Graduate School of Engineering Science, Osaka University, Toyonaka 560-8531, Japan;1. Foundation of Research and Science Development, Otwock, Poland;2. Department of General and Transplantation Surgery, Medical University of Warsaw, Warsaw, Poland;3. Department of Transplantation Medicine and Nephrology, Transplantation Institute, Medical University of Warsaw, Warsaw, Poland;4. Department of Immunology, Transplantology and Internal Diseases, Medical University of Warsaw, Warsaw, Poland;5. Department of Internal Medicine and Cardiology, Medical University of Warsaw, Warsaw, Poland |
| |
| Abstract: | Chiolite has been selected as a test case for developing a general approach to solve inorganic structures from powders by combining NMR, modeling, and X-ray diffraction. The different steps of the strategy are successfully performed, building the candidate integrant units using NMR, simulating candidate crystal structures using the computational AASBU method, and checking the consistency of the candidate structures against the diffraction data analyzed with FOX computer program. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
