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Reinvestigation of the LuFeO3(ZnO)m Homologous Series: Insights from Charge Distribution Analysis on the Effect of the Coordination Polyhedra Shape on the Cation Distribution

Abstract : Synthesis of InGaZnO4 at 20Kb and 50Kb produced a single crystal and a twinned crystal respectively. The X-ray diffraction crystal structure refinement (R1 = 0.015 and 0.019 respectively) and the Charge Distribution analysis are reported. Space group is R3m; cell parameters in hexagonal axes are a = 3.2990(2)Å, c = 26.1013(25)Å (20kb single crystal) and a = 3.3051(2)Å, c = 26.1029(19)Å (50kb twinned crystal). The cell volume is 246.01(3)Å3 and 246.94(3)Å3 respectively. The In is in regular octahedral coordination, whereas Ga/Zn are in trigonal bipyramid co-ordination. Charge Distribution on cations (2.94 and 2.95 respectively vs. 3.0 for In, and 2.53 vs. 2.5 for Ga/Zn) shows that the structure is well refined. Charge Distribution on oxygens (—1.96 and —2.04 for O1 and O2, vs. —2.0) excludes the presence of valence unbalance effects. A possible structural role of the trigonal bipyramidal coordination is discussed.
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https://hal.univ-lorraine.fr/hal-01715566
Contributor : Massimo Nespolo <>
Submitted on : Thursday, February 22, 2018 - 6:19:34 PM
Last modification on : Thursday, November 5, 2020 - 3:13:41 AM

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Massimo Nespolo, Masaki Nakamura, Haruo Ohashi. Reinvestigation of the LuFeO3(ZnO)m Homologous Series: Insights from Charge Distribution Analysis on the Effect of the Coordination Polyhedra Shape on the Cation Distribution. Journal of Solid State Chemistry, Elsevier, 2000, 150 (1), pp.96 - 103. ⟨10.1006/jssc.1999.8553⟩. ⟨hal-01715566⟩

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