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• W2949281607 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 title compound is trigonal with space group R3̅m (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 the 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/Re) = 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." @default.
• W2949281607 created "2019-06-27" @default.
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• W2949281607 date "2013-02-14" @default.
• W2949281607 modified "2023-10-02" @default.
• W2949281607 title "Synthesis and Disordered Crystal Structure of Al₃O_3.5C_0.5" @default.
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• W2949281607 doi "https://doi.org/10.1021/ic302674g" @default.
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