Abstract Single crystals of Rb0.74Ga6.62Ti0·38O11 (RGTO) were grown from a mixed RbCl–RbF flux at 850 °C. The compound crystallizes in the RbGa7O11 structure type, which is reminiscent of the hollandite and β-Ga2O3 structure types. RGTO crystallizes in the monoclinic space group P2/m with lattice parameters a = 8.3355 (8) A, b = 3.0286 (3) A, c = 9.5028 (9) A, and β = 114.620 (3)°. The crystal structure of RGTO is comprised of GaO6 and mixed (Ga/Ti)O6 octahedra and GaO4 tetrahedra connected in a complex three-dimensional, anionic framework exhibiting eight-sided channels that are occupied by disordered Rb cations required for charge balance. First-principles calculations in the form of density functional theory were performed, which indicated the complex to be a charge transfer semiconductor.

中文翻译：

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Rb0.74Ga6.62Ti0.38O11的盐流合成、晶体结构和理论表征

摘要 Rb0.74Ga6.62Ti0·38O11 (RGTO) 单晶由混合的 RbCl-RbF 助熔剂在 850 °C 下生长。该化合物以 RbGa7O11 结构类型结晶，这让人联想到 hollandite 和 β-Ga2O3 结构类型。RGTO 在单斜空间群 P2/m 中结晶，晶格参数 a = 8.3355 (8) A，b = 3.0286 (3) A，c = 9.5028 (9) A，β = 114.620 (3)°。RGTO 的晶体结构由 GaO6 和混合 (Ga/Ti)O6 八面体和 GaO4 四面体组成，它们连接在复杂的三维阴离子骨架中，呈现出八边形通道，这些通道被电荷平衡所需的无序 Rb 阳离子占据。进行了密度泛函理论形式的第一性原理计算，表明该复合物是电荷转移半导体。