Materials Data on NaAl11O17 by Materials Project

NaAl11O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.85 Å. There are four inequivalent Al3+ sites. In the first 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. In the second 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 (1.83 Å) Al–O bond length. In the third 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 1.82–2.06 Å. In the fourth 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 55°. There is one shorter (1.70 Å) and three longer (1.79 Å) Al–O bond length. 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 trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.

NaAl₁₁O₁₇属于六方晶系P6₃/mmc空间群，其晶体结构为三维网状结构。Na⁺采取六配位构型，与六个等价的O²⁻原子成键，所有Na—O键长均为2.85 Å。该晶体存在四个非等价的Al³+配位位点：在第一个Al³+位点中，Al³+与六个等价的O²⁻原子成键，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，所有Al—O键长均为1.91 Å；在第二个Al³+位点中，Al³+与四个O²⁻原子成键，形成共顶点的AlO₄四面体，其共享顶点的八面体倾斜角范围为54°~58°，该位点存在三条较短（1.82 Å）与一条较长（1.83 Å）的Al—O键长；在第三个Al³+位点中，Al³+与六个O²⁻原子成键，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，其Al—O键长分布范围为1.82~2.06 Å；在第四个Al³+位点中，Al³+与四个O²⁻原子成键，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AlO₄四面体通过顶点-顶点相连，其共享顶点的八面体倾斜角为55°，该位点存在一条较短（1.70 Å）与三条较长（1.79 Å）的Al—O键长。此外，该晶体存在五个非等价的O²⁻配位位点：在第一个O²⁻位点中，O²⁻采取矩形跷跷板状构型，与四个Al³+原子成键；在第二个O²⁻位点中，O²⁻采取三角非共面构型，与三个等价的Al³+原子成键；在第三个O²⁻位点中，O²⁻采取三配位构型，与一个Na⁺和三个Al³+原子成键；在第四个O²⁻位点中，O²⁻采取矩形跷跷板状构型，与四个Al³+原子成键；在第五个O²⁻位点中，O²⁻采取直线型构型，与两个等价的Al³+原子成键。

搜集汇总

背景与挑战

背景概述

该数据集详细记录了NaAl11O17的晶体结构信息，包括其六方P6_3/mmc空间群、Na1+和Al3+的配位几何以及键长数据。数据还描述了不同Al3+位点的配位环境和O2-位点的键合模式，为研究该材料的结构特性提供了详细依据。