M. Nespolo, A. Sato, T. Osawa, H. Ohashi: Synthesis, Crystal Structure and Charge Distribution of InGaZnO<SUB>4</SUB>. X-ray Diffraction Study of 20kb Single Crystal and 50kb Twin by Reticular Merohedry

Crystal Research and Technology

Cryst. Res. Technol. 35 (2000) 151 - Abstract -

M. Nespolo, A. Sato, T. Osawa, H. Ohashi

National Institute for Research in Inorganic Materials. Tsukuba, Japan

Synthesis, Crystal Structure and Charge Distribution of InGaZnO₄. X-ray Diffraction Study of 20kb Single Crystal and 50kb Twin by Reticular Merohedry

Synthesis of InGaZnO₄ at 20Kb and 50Kb produced a single crystal and a twinned crystal respectively. The Xray 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.

Keywords: charge distribution, structure refinement, twinning, single crystal, X-ray diffraction

The full text of this paper in pdf-Format:

If you came directly to this page, click this symbol

to go to the homepage of CRT.