Materials Data on KAl11O17 by Materials Project

KAl11O17 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.15 Å. There are six 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 1.83–2.06 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 54–59°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the third 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 53–55°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. 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. All Al–O bond lengths are 1.91 Å. 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 1.84–2.04 Å. In the sixth 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 1.83–2.06 Å. There are nine 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 planar geometry to three 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 distorted trigonal planar geometry to one K1+ and three 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 distorted trigonal planar geometry to one K1+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Al3+ atoms.

KAl₁₁O₁₇为衍生自β-硫化铟的晶体，其晶体结构属于单斜晶系（monoclinic），空间群为P2₁/m。该晶体为三维骨架结构。钾离子（K⁺）以四配位几何构型与8个氧离子（O²⁻）成键，K-O键的键长分布范围为2.70~3.15埃（Å）。
晶体中存在6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（AlO6 octahedra），该八面体与5个AlO₄四面体（AlO4 tetrahedra）共顶角，同时与5个AlO₆八面体共棱边。Al-O键的键长分布范围为1.83~2.06埃。
在第二个Al³⁺位点中，Al³⁺与4个O²⁻成键形成顶角共用的AlO₄四面体。共用顶角的八面体倾斜角范围为54°~59°。该位点的Al-O键存在3条较短键长（1.82埃）与1条较长键长（1.84埃）。
在第三个Al³⁺位点中，Al³⁺与4个O²⁻成键形成AlO₄四面体，该四面体与6个AlO₆八面体共顶角，同时与1个AlO₄四面体通过顶角-顶角相连。共用顶角的八面体倾斜角范围为53°~55°。Al-O键的键长分布范围为1.73~1.80埃。
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AlO₄四面体共顶角，同时与6个AlO₆八面体共棱边。所有Al-O键长均为1.91埃。
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AlO₄四面体共顶角，同时与5个AlO₆八面体共棱边。Al-O键的键长分布范围为1.84~2.04埃。
在第六个Al³⁺位点中，Al³⁺与6个O²⁻成键形成AlO₆八面体，该八面体与5个AlO₄四面体共顶角，同时与5个AlO₆八面体共棱边。Al-O键的键长分布范围为1.83~2.06埃。
晶体中存在9个不等价的氧离子（O²⁻）位点。在第一个O²⁻位点中，O²⁻以矩形跷跷板状几何构型与4个Al³⁺成键。
在第二个O²⁻位点中，O²⁻以平面三角形几何构型与3个Al³⁺成键。
在第三个O²⁻位点中，O²⁻以矩形跷跷板状几何构型与4个Al³⁺成键。
在第四个O²⁻位点中，O²⁻以畸变平面三角形几何构型与1个钾离子和3个Al³⁺成键。
在第五个O²⁻位点中，O²⁻以矩形跷跷板状几何构型与4个Al³⁺成键。
在第六个O²⁻位点中，O²⁻以畸变平面三角形几何构型与1个钾离子和3个Al³⁺成键。
在第七个O²⁻位点中，O²⁻以畸变直线型几何构型与2个等价的钾离子和2个等价的Al³⁺成键。
在第八个O²⁻位点中，O²⁻以矩形跷跷板状几何构型与4个Al³⁺成键。
在第九个O²⁻位点中，O²⁻以四配位几何构型与1个钾离子和3个Al³⁺成键。