Materials Data on Al11AgO17 by Materials Project

AgAl11O17 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (3.09 Å) Ag–O bond lengths. There are five 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 1.82–2.06 Å. In the second 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 octahedral tilt angles are 55°. There are a spread of Al–O bond distances ranging from 1.69–1.80 Å. 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 (1.83 Å) Al–O bond length. In the fourth 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. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. In the fifth 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. The O–Al bond length is 2.06 Å. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ag1+ and two equivalent 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 3-coordinate geometry to one Ag1+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

AgAl₁₁O₁₇晶体属于正交晶系（orthorhombic）的Ama2空间群，其结构为三维骨架结构。银离子(Ag⁺)采用八配位（eight-coordinate）构型，与8个氧离子(O²⁻)成键，Ag-O键长分为两组：4条较短键长为2.77 Å，4条较长键长为3.09 Å。该晶体存在5个不等价的铝离子(Al³⁺)位点：在第一个Al³⁺位点中，Al³⁺与6个O²⁻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键距分布范围为1.82~2.06 Å；在第二个Al³⁺位点中，Al³⁺与4个O²⁻成键形成AlO₄四面体，该四面体与6个AlO₆八面体共顶点，且与1个AlO₄四面体形成共顶点连接，共顶点八面体的倾斜角为55°，Al-O键距分布范围为1.69~1.80 Å；在第三个Al³⁺位点中，Al³⁺与4个O²⁻成键形成共顶点AlO₄四面体，共顶点八面体的倾斜角范围为54°~58°，该位点的Al-O键长包含3条较短键长（1.82 Å）与1条较长键长（1.83 Å）；在第四个Al³⁺位点中，Al³⁺与6个O²⁻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，该位点的Al-O键长包含4条较短键长（1.91 Å）与2条较长键长（1.92 Å）；在第五个Al³⁺位点中，Al³⁺与6个O²⁻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键距分布范围为1.82~2.05 Å。该晶体同时存在8个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻以矩形跷跷板状配位构型与4个Al³⁺成键，O-Al键长为2.06 Å；在第二个O²⁻位点中，O²⁻以矩形跷跷板状配位构型与4个Al³⁺成键；在第三个O²⁻位点中，O²⁻以畸变三角平面配位构型与1个Ag⁺和3个Al³⁺成键；在第四个O²⁻位点中，O²⁻以直线型配位构型与2个等价Ag⁺和2个等价Al³⁺成键；在第五个O²⁻位点中，O²⁻以矩形跷跷板状配位构型与4个Al³⁺成键；在第六个O²⁻位点中，O²⁻以三配位构型与1个Ag⁺和3个Al³⁺成键；在第七个O²⁻位点中，O²⁻以三角非共面配位构型与3个Al³⁺成键；在第八个O²⁻位点中，O²⁻以矩形跷跷板状配位构型与4个Al³⁺成键。