The Crystal Structure of InGaO 3 (ZnO) 4 : A Single Crystal X‐ray and Electron Diffraction Study

The crystal structure of the mixed oxide InGaO 3 (ZnO) 4 has been determined from electron diffraction and single‐crystal X‐ray diffraction data. The compound crystallises in a hexagonal space group ( P 6 3 / mmc ; No. 194), deduced from convergent beam electron diffraction (CBED). Single crystals of InGaO 3 (ZnO) 4 were grown from a K 2 MoO 4 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, R 1 = 0.0685] reveals a compound with oxygen anions forming a closest‐packed arrangement. Within this packing In 3+ cations occupy octahedral interstices, forming layers of edge sharing octahedra. In between these layers are regions with composition [Zn 4 GaO 5 ] + forming a wurtzite type of structure. Inversions of the ZnO 4 tetrahedra occurs (i) at the InO 6 octahedral layer and (ii) halfway in the wurtzite type region, where the inversion boundary is built by Ga 3+ in trigonal bipyramidal coordination with a long Ga–O apical distance of 2.19(1) Å. The site occupation of Zn 2+ and Ga 3+ , respectively, was confirmed by bond valence sum calculations. The compounds described here have the same structural charactistics as other known members with general formula AR O 3 (ZnO) m with m = integer.