Materials Data on RbAl11O17 by Materials Project

RbAl11O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.26 Å) Rb–O bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.73 Å) and three longer (1.80 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

RbAl₁₁O₁₇ 属于六方晶系P6₃/mmc空间群，其晶体结构为三维骨架结构。Rb⁺ 采取九配位几何构型，与九个O²⁻ 原子成键。Rb–O键长分为两组：六个较短的键长为2.93 Å，三个较长的键长为3.26 Å。体系中存在四个不等价的Al³⁺ 配位位点。
在第一个Al³⁺ 位点中，Al³⁺ 与六个O²⁻ 原子配位形成AlO₆八面体，该八面体与五个AlO₄四面体共享顶点，同时与五个AlO₆八面体共享棱边。Al–O键长分布范围为1.82~2.05 Å。
在第二个Al³⁺ 位点中，Al³⁺ 与四个O²⁻ 原子配位形成AlO₄四面体，该四面体与六个等价的AlO₆八面体共享顶点，同时与一个AlO₄四面体共享顶点。此时共享顶点的八面体倾斜角为54°。该位点的Al–O键长分为两组：一个较短的键长为1.73 Å，三个较长的键长为1.80 Å。
在第三个Al³⁺ 位点中，Al³⁺ 与四个O²⁻ 原子配位形成共享顶点的AlO₄四面体，共享顶点的八面体倾斜角范围为54°~58°。该位点的Al–O键长分为两组：三个较短的键长为1.82 Å，一个较长的键长为1.84 Å。
在第四个Al³⁺ 位点中，Al³⁺ 与六个等价的O²⁻ 原子配位形成AlO₆八面体，该八面体与六个等价的AlO₄四面体共享顶点，同时与六个等价的AlO₆八面体共享棱边。该位点的Al–O键长均为1.91 Å。
体系中存在五个不等价的O²⁻ 配位位点。在第一个O²⁻ 位点中，O²⁻ 采取类矩形跷跷板几何构型，与四个Al³⁺ 原子成键。在第二个O²⁻ 位点中，O²⁻ 采取三配位几何构型，与一个Rb⁺ 和三个Al³⁺ 原子成键。在第三个O²⁻ 位点中，O²⁻ 采取直线型几何构型，与三个等价的Rb⁺ 和两个等价的Al³⁺ 原子成键。在第四个O²⁻ 位点中，O²⁻ 采取非共面三角几何构型，与三个等价的Al³⁺ 原子成键。在第五个O²⁻ 位点中，O²⁻ 采取类矩形跷跷板几何构型，与四个Al³⁺ 原子成键。