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Synthesis, Crystal Structure and Charge Distribution of InGaZnO 4 . X‐ray Diffraction Study of 20kb Single Crystal and 50kb Twin by Reticular Merohedry
Author(s) -
Nespolo M.,
Sato A.,
Osawa T.,
Ohashi H.
Publication year - 2000
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/(sici)1521-4079(200002)35:2<151::aid-crat151>3.0.co;2-0
Subject(s) - crystallography , valence (chemistry) , octahedron , crystal structure , chemistry , single crystal , trigonal bipyramidal molecular geometry , crystal twinning , crystal (programming language) , diffraction , x ray crystallography , charge density , x ray , physics , optics , microstructure , organic chemistry , computer science , programming language , quantum mechanics
Synthesis of InGaZnO 4 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)Å 3 and 246.94(3)Å 3 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.