Crystal structure of the true nasicon: Na3Zr2Si2PO12 |
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| Affiliation: | 1. Groupe de Chimie du Solide-Laboratoire de Physique de la Matière Condensée Ecole Polytechnique-91128 Palaiseau Cédex France;2. Laboratoire de Physique des Solides Université Paris-Sud, Bât 510-91405 Orsay Cédex France;1. College of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500, China;2. College of Chemistry, Chemical Engineering and Resource Utilization, Northeast Forestry University, Harbin 150040, China;3. Tianfu Yongxing Laboratory, Chengdu 611130, China;4. College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China;5. School of Physics, University of Electronic Science and Technology of China, Chengdu 611731, China;1. Department of Physics, Indian Institute of Technology Delhi, Hauz Khas, New Delhi, 110016, India;2. Material Science Division, Inter-University Accelerator Center, Aruna Asaf Ali Road, New Delhi, 110067, India;1. Department of Mechanical Engineering, National University of Singapore, Singapore 117575, Singapore;2. Integrative Sciences and Engineering Programme, NUS Graduate School, National University of Singapore, Singapore 138632, Singapore;3. Singapore Institute of Manufacturing Technology, A*STAR (Agency for Science, Technology and Research), 2 Fusionopolis Way, Innovis 138634 Singapore;4. National University of Singapore (Suzhou) Research Institute, Suzhou 215123, PR China;5. National University of Singapore (Chongqing) Research Institute, Chongqing 401123, P.R. China;1. College of Aerospace Engineering, Chongqing University, Chongqing, 400044, China;2. State Key Laboratory of Space Power-sources Technology, Shanghai Institute of Space Power-Sources, Shanghai, 200245, China;3. Research Institute for Structure Technology of Advanced Equipment, Hebei University of Technology, Tianjin, 300401, China;4. School of Mechanical Engineering, Hebei University of Technology, Tianjin, 300401, China;5. CAS Key Laboratory of Materials for Energy Conversion, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, China;6. Department of Mechanical Engineering, National University of Singapore, 117575, Singapore;7. National University of Singapore Suzhou Research Institute, Suzhou, 215000, China |
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| Abstract: | For the first time, the results of single crystal determination of the true Nasicon are given. The structure refinement yielded the following composition: Na3.09(8)Zr2.01(1)P0.91Si2.09O12. Evidence of the total occupancy of the Zr octahedron is found, displaying that only the Si/P non-stoechiometry mechanism is present in the Nasicon crystal.For the two temperatures which have been investigated (R.T. and 623K), the structures are very close to that of the Nasicon analog: Na3Sc2P3O12. However the Si/P substitution prevents the sodium long range ordering even in the monoclinic low temperature phase and therefore the cross over to the rhombohedral symmetry only involves very small atomic displacements. For both structures, a new sodium position (mid-Na) is displayed in the conduction channel, intermediate between the usual Na(1) and Na(2) sites. |
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