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Synthesis and Disordered Crystal Structure of Al3O3.5C0.5.
- Source :
-
Inorganic Chemistry . 3/4/2013, Vol. 52 Issue 5, p2648-2653. 6p. - Publication Year :
- 2013
-
Abstract
- The crystal structure of Al3O3.5C0.5 (Z = 3) has been characterized by X-ray powder diffraction (XRPD), transmission electron microscopy, and electron probe microanalysis. The tide compound is trigonal with space group R3m (centrosymmetric) and hexagonal unit-cell dimensions a = 0.29588(1) nm, c = 2.84080(7) nm, and V = 0.21538(1) nm³. The initial structural model was determined by the charge-flipping method and subsequently refined by the Rietveld method. The final structural model showed the positional disordering of one of the two types of Al sites. The maximum-entropy method-based pattern fitting (MPF) method was used to confirm die validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. The reliability indices calculated from the MPF were Rwp - 4.03%, S (= Rwp/Rc) = 1.17, Rp = 3.08%, RB = 0.82%, and RF = 0.72%. The crystal was composed of antiphase domains, suggesting the occurrence of the high-low phase transition during the cooling process. The transition would be accompanied by the loss of unit-lattice translation, and hence the disordered structural model determined by XRPD might be of the average structure of the low-temperature phase. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00201669
- Volume :
- 52
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Inorganic Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 86702972
- Full Text :
- https://doi.org/10.1021/ic302674g