Structural Evolution in Hollandite Solid Solutions Across the A‐Site Compositional Range from Ba1.33Ga2.66Ti5.34O16to Cs1.33Ga1.33Ti6.67O16
作者： Yun Xu , Mikhail Feygenson , Katharine Page , Lindsay Shuller Nickles , Kyle S. Brinkman
DOI: 10.1111/JACE.14443
关键词:
摘要: Hollandite solid solutions along the A-site compositional range from pure barium end-member Ba1.33Ga2.66Ti5.34O16 to cesium Cs1.33Ga1.33Ti6.67O16 have been synthesized using a solid-state reaction technique. The crystal structure of hollandite across entire remained in I4/m space group. Structural evolution was resolved by neutron diffraction, total scattering data, and density functional theory calculations. A trend decreasing thermodynamic stability with smaller tunnel cations attributed increased structural distortion observed system. In addition, cations' local environment studied eightfold coordinated oxygen cavities. Local binding features reveals that can strongly stabilize cations, even at elevated temperatures up 500 K.
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sci-hub.se 参考文章(24)
Hongwu Xu, Gustavo C. C. Costa, Christopher R. Stanek, Alexandra Navrotsky, Structural Behavior of Ba1.24Al2.48Ti5.52O16 Hollandite at High Temperature: An In Situ Neutron Diffraction Study Journal of the American Ceramic Society. ,vol. 98, pp. 255- 262 ,(2015) , 10.1111/JACE.13245
H. Xu, L. Wu, J. Zhu, A. Navrotsky, Synthesis, characterization and thermochemistry of Cs-, Rb- and Sr-substituted barium aluminium titanate hollandites Journal of Nuclear Materials. ,vol. 459, pp. 70- 76 ,(2015) , 10.1016/J.JNUCMAT.2015.01.014
A. E. Ringwood, S. E. Kesson, N. G. Ware, W. Hibberson, A. Major, Immobilisation of high level nuclear reactor wastes in SYNROC Nature. ,vol. 278, pp. 219- 223 ,(1979) , 10.1038/278219A0
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Tianran Zhang, Daixin Li, Zhanliang Tao, Jun Chen, Understanding electrode materials of rechargeable lithium batteries via DFT calculations Progress in Natural Science: Materials International. ,vol. 23, pp. 256- 272 ,(2013) , 10.1016/J.PNSC.2013.04.005
A. Pring, David J. Smith, D.A. Jefferson, Supercell ordering in a hollandite-type phase: Potassium magnesium antimony oxide Journal of Solid State Chemistry. ,vol. 46, pp. 373- 381 ,(1983) , 10.1016/0022-4596(83)90164-0
Jake Amoroso, James Marra, Steven D. Conradson, Ming Tang, Kyle Brinkman, Melt processed single phase hollandite waste forms for nuclear waste immobilization: Ba1.0Cs0.3A2.3Ti5.7O16; A = Cr, Fe, Al Journal of Alloys and Compounds. ,vol. 584, pp. 590- 599 ,(2014) , 10.1016/J.JALLCOM.2013.09.087
V. Aubin-Chevaldonnet, D. Caurant, A. Dannoux, D. Gourier, T. Charpentier, L. Mazerolles, T. Advocat, Preparation and characterization of (Ba,Cs)(M,Ti)8O16 (M = Al3+, Fe3+, Ga3+, Cr3+, Sc3+, Mg2+) hollandite ceramics developed for radioactive cesium immobilization Journal of Nuclear Materials. ,vol. 366, pp. 137- 160 ,(2007) , 10.1016/J.JNUCMAT.2006.12.051
J. E. Post, R. B. Von Dreele, P. R. Buseck, Symmetry and cation displacements in hollandites : structure refinements of hollandite cryptomelane and priderite Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. ,vol. 38, pp. 1056- 1065 ,(1982) , 10.1107/S0567740882004968
K. Brinkman, Y. Wang, M. Cantoni, D. Su, N. Setter, P.K. Petrov, Processing and properties of ferroelectric relaxor lead scandium tantalate Pb(Sc1/2Ta1/2)O3 thin films Journal of Materials Research. ,vol. 22, pp. 217- 232 ,(2007) , 10.1557/JMR.2007.0023