The Crystal Structure of InGaO3(ZnO)4: A Single Crystal X‐ray and Electron Diffraction Study |
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Authors: | Isabelle Keller Werner Mader Prof Dr |
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Institution: | Institut für Anorganische Chemie, Universit?t Bonn, R?merstrasse 164, 53117 Bonn, Germany |
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Abstract: | The crystal structure of the mixed oxide InGaO3(ZnO)4 has been determined from electron diffraction and single‐crystal X‐ray diffraction data. The compound crystallises in a hexagonal space group (P63/mmc; No. 194), deduced from convergent beam electron diffraction (CBED). Single crystals of InGaO3(ZnO)4 were grown from a K2MoO4 flux in sealed platinum tubes. Single crystal structure refinement from XRD data a = 3.2850(2) Å; c = 32.906(3) Å; Z = 2; 4232 data, R1 = 0.0685] reveals a compound with oxygen anions forming a closest‐packed arrangement. Within this packing In3+ cations occupy octahedral interstices, forming layers of edge sharing octahedra. In between these layers are regions with composition Zn4GaO5]+ forming a wurtzite type of structure. Inversions of the ZnO4 tetrahedra occurs (i) at the InO6 octahedral layer and (ii) halfway in the wurtzite type region, where the inversion boundary is built by Ga3+ in trigonal bipyramidal coordination with a long Ga–Oapical distance of 2.19(1) Å. The site occupation of Zn2+ and Ga3+, respectively, was confirmed by bond valence sum calculations. The compounds described here have the same structural charactistics as other known members with general formula ARO3(ZnO)m with m = integer. |
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Keywords: | Indium Gallium Flux Synthesis Electron diffraction Crystal structure |
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