Materials Data on Al11H2NO17 by Materials Project

Al11O17NH2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional and consists of four ammonia molecules and one Al11O17 framework. In the Al11O17 framework, there are six inequivalent Al3+ sites. In the first 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 are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the second 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 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 1.81–2.06 Å. In the fourth 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 fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.91 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four 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 rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms.

Al₁₁O₁₇NH₂结晶于斜方晶系 (orthorhombic) 的Ama2空间群。该晶体为三维结构，由4个氨分子与1个Al₁₁O₁₇骨架构成。在Al₁₁O₁₇骨架中，存在6个不等价的Al³⁺位点。在第一个Al³⁺位点上，Al³⁺与4个O²⁻原子成键，形成共顶点的AlO₄四面体；该共顶点八面体的倾斜角介于54°至58°之间，Al-O键长分布范围为1.81~1.83 Å。在第二个Al³⁺位点上，Al³⁺与6个O²⁻原子成键，形成AlO₆八面体；该八面体与5个AlO₄四面体共顶点，同时与5个AlO₆八面体共边，Al-O键长分布范围为1.82~2.06 Å。在第三个Al³⁺位点上，Al³⁺与6个O²⁻原子成键，形成AlO₆八面体；该八面体与5个AlO₄四面体共顶点，同时与5个AlO₆八面体共边，Al-O键长分布范围为1.81~2.06 Å。在第四个Al³⁺位点上，Al³⁺与6个O²⁻原子成键，形成AlO₆八面体；该八面体与5个AlO₄四面体共顶点，同时与5个AlO₆八面体共边，Al-O键长分布范围为1.82~2.06 Å。在第五个Al³⁺位点上，Al³⁺与6个O²⁻原子成键，形成AlO₆八面体；该八面体与6个等价的AlO₄四面体共顶点，同时与6个AlO₆八面体共边，所有Al-O键长均为1.91 Å。在第六个Al³⁺位点上，Al³⁺与4个O²⁻原子成键，形成AlO₄四面体；该四面体与6个AlO₆八面体共顶点，同时以共顶点方式连接1个AlO₄四面体，该共顶点八面体的倾斜角介于53°至54°之间，Al-O键长分布范围为1.72~1.80 Å。体系中存在9个不等价的O²⁻位点：在第一个O²⁻位点上，O²⁻与3个Al³⁺原子成键，配位几何为三角非共面构型；在第二个O²⁻位点上，O²⁻与2个等价的Al³⁺原子成键，配位几何为直线型；在第三至第六个O²⁻位点上，O²⁻均与4个Al³⁺原子成键，配位几何为类矩形跷跷板构型；在第七、第八个O²⁻位点上，O²⁻均与3个Al³⁺原子成键，配位几何为三角平面构型；在第九个O²⁻位点上，O²⁻与3个Al³⁺原子成键，配位几何为畸变三角平面构型。