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ANSTO Publications Online >
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Please use this identifier to cite or link to this item:
http://apo.ansto.gov.au/dspace/handle/10238/1490
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| Title: | Structure and crystal chemistry of fluorite-related Bi38Mo7O78 from single crystal X-ray diffraction and ab initio calculations. |
| Authors: | Sharma, N Macquart, RB Christensen, M Avdeev, M Chen, YS Ling, CD |
| Keywords: | Neutron Diffraction Conductor Devices Bismuth X-Ray Diffraction Fluorite Crystal Structure |
| Issue Date: | Jun-2009 |
| Publisher: | Elsevier |
| Citation: | Sharma, N., Macquart, R. B., Christensen, M., Avdeev, M., Chen, Y. S., & Ling, C. D. (2009). Structure and crystal chemistry of fluorite-related Bi38Mo7O78 from single crystal X-ray diffraction and ab initio calculations. Journal of Solid State Chemistry, 182(6), 1312-1318. |
| Abstract: | The floating-zone furnace method was used to synthesize single crystals of the fluorite-related delta-Bi2O3-type phase Bi(3)gMo(7)O(78) for the first time. Single crystal synchrotron X-ray diffraction data, in conjunction with ab initio (density functional theory) calculations, were used to solve, optimize, and refine the 5 x 3 x 3 commensurate superstructure of fluorite-type delta-Bi2O3 in Pbcn (a = 28.7058(11) angstrom, b = 16.8493(7) angstrom and c = 16.9376(6) angstrom, Z = 4, R-F= 11.26%, wR(I) = 21.67%). The structure contains stepped channels of Mo6+ in tetrahedral environments along the b axis and chains of Mo6+ in octahedral environments along the ac plane. The role of the stepped channels in oxide ion conduction is discussed. The simultaneous presence of both tetrahedral and octahedral coordination environments for Mo6+, something not previously observed in Mo6+-doped delta-Bi2O3-type phases, is supported by charge balance considerations in addition to the results of crystallographic and ab initio analysis. © 2009, Elsevier Ltd. |
| URI: | http://dx.doi.org/10.1016/j.jssc.2009.02.030 http://apo.ansto.gov.au/dspace/handle/10238/1490 |
| ISSN: | 0022-4596 |
| Appears in Collections: | Journal Articles |
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