Materials Data on Al22PbO34 by Materials Project

Al22PbO34 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are fifteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.91 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 1.82–2.10 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 1.82–2.10 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the fifth 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 53–57°. There are a spread of Al–O bond distances ranging from 1.71–1.83 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 1.82–2.00 Å. In the seventh 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 1.81–2.01 Å. In the eighth 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 are a spread of Al–O bond distances ranging from 1.81–1.85 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. In the tenth 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 1.83–2.05 Å. In the eleventh 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 is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the twelfth 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 1.74–1.84 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the fourteenth 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 fifteenth 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 1.81–2.13 Å. Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.85 Å. There are twenty-two 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 rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and one Pb2+ atom. 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 rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Al3+ and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.

Al₂₂PbO₃₄晶体属于单斜晶系P2₁/m空间群(monoclinic P2₁/m space group)，其结构为三维骨架结构。存在15个非等价的Al³+位点。在第1个Al³+位点中，Al³+与6个O²-配位形成AlO₆八面体(AlO6 octahedra)，该八面体与6个AlO₄四面体(AlO4 tetrahedra)共享顶点，同时与6个AlO₆八面体共享棱边，所有Al–O键长均为1.91 Å。在第2个Al³+位点中，Al³+与6个O²-配位形成AlO₆八面体，该八面体与5个AlO₄四面体共享顶点，同时与5个AlO₆八面体共享棱边，Al–O键长分布范围为1.82~2.10 Å。在第3个Al³+位点中，Al³+与6个O²-配位形成AlO₆八面体，该八面体与5个AlO₄四面体共享顶点，同时与5个AlO₆八面体共享棱边，Al–O键长分布范围为1.82~2.10 Å。在第4个Al³+位点中，Al³+与4个O²-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53°~59°，Al–O键长分布范围为1.81~1.83 Å。在第5个Al³+位点中，Al³+与4个O²-配位形成AlO₄四面体，该四面体与6个AlO₆八面体共享顶点，同时与1个AlO₄四面体通过顶点-顶点相连，共享顶点的八面体倾斜角范围为53°~57°，Al–O键长分布范围为1.71~1.83 Å。在第6个Al³+位点中，Al³+与6个O²-配位形成AlO₆八面体，该八面体与5个AlO₄四面体共享顶点，同时与5个AlO₆八面体共享棱边，Al–O键长分布范围为1.82~2.00 Å。在第7个Al³+位点中，Al³+与6个O²-配位形成AlO₆八面体，该八面体与5个AlO₄四面体共享顶点，同时与5个AlO₆八面体共享棱边，Al–O键长分布范围为1.81~2.01 Å。在第8个Al³+位点中，Al³+与4个O²-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°~59°，Al–O键长分布范围为1.81~1.85 Å。在第9个Al³+位点中，Al³+与6个O²-配位形成AlO₆八面体，该八面体与6个AlO₄四面体共享顶点，同时与6个AlO₆八面体共享棱边，存在3条较短的Al–O键（1.90 Å）与3条较长的Al–O键（1.91 Å）。在第10个Al³+位点中，Al³+与6个O²-配位形成AlO₆八面体，该八面体与5个AlO₄四面体共享顶点，同时与5个AlO₆八面体共享棱边，Al–O键长分布范围为1.83~2.05 Å。在第11个Al³+位点中，Al³+与4个O²-配位形成AlO₄四面体，该四面体与6个AlO₆八面体共享顶点，同时与1个AlO₄四面体通过顶点-顶点相连，共享顶点的八面体倾斜角范围为53°~54°，存在1条较短的Al–O键（1.75 Å）与3条较长的Al–O键（1.79 Å）。在第12个Al³+位点中，Al³+与4个O²-配位形成AlO₄四面体，该四面体与6个AlO₆八面体共享顶点，同时与1个AlO₄四面体通过顶点-顶点相连，共享顶点的八面体倾斜角范围为53°~55°，Al–O键长分布范围为1.74~1.84 Å。在第13个Al³+位点中，Al³+与4个O²-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53°~59°，Al–O键长分布范围为1.81~1.83 Å。在第14个Al³+位点中，Al³+与6个O²-配位形成AlO₆八面体，该八面体与5个AlO₄四面体共享顶点，同时与5个AlO₆八面体共享棱边，Al–O键长分布范围为1.83~2.06 Å。在第15个Al³+位点中，Al³+与6个O²-配位形成AlO₆八面体，该八面体与5个AlO₄四面体共享顶点，同时与5个AlO₆八面体共享棱边，Al–O键长分布范围为1.81~2.13 Å。Pb²+采取畸变五角平面配位几何，与5个O²-配位，Pb–O键长分布范围为2.46~2.85 Å。存在22个非等价的O²-位点。在第1个O²-位点中，O²-以三角非共面配位模式与3个Al³+结合。在第2个O²-位点中，O²-以矩形跷跷板状配位几何与4个Al³+结合。在第3个O²-位点中，O²-以畸变矩形跷跷板状配位几何与4个Al³+结合。在第4个O²-位点中，O²-以3配位模式与3个Al³+及1个Pb²+结合。在第5个O²-位点中，O²-以三角平面配位几何与3个Al³+结合。在第6个O²-位点中，O²-以线性配位几何与2个等价的Al³+结合。在第7个O²-位点中，O²-以3配位模式与3个Al³+及1个Pb²+结合。在第8个O²-位点中，O²-以三角平面配位几何与3个Al³+结合。在第9个O²-位点中，O²-以矩形跷跷板状配位几何与4个Al³+结合。在第10个O²-位点中，O²-以矩形跷跷板状配位几何与4个Al³+结合。在第11个O²-位点中，O²-以畸变矩形跷跷板状配位几何与4个Al³+结合。在第12个O²-位点中，O²-以矩形跷跷板状配位几何与4个Al³+结合。在第13个O²-位点中，O²-以矩形跷跷板状配位几何与4个Al³+结合。在第14个O²-位点中，O²-以三角平面配位几何与3个Al³+结合。在第15个O²-位点中，O²-以三角平面配位几何与3个Al³+结合。在第16个O²-位点中，O²-以畸变150°弯曲配位几何与2个Al³+及1个Pb²+结合。在第17个O²-位点中，O²-以三角平面配位几何与3个Al³+结合。在第18个O²-位点中，O²-以3配位模式与3个Al³+及1个Pb²+结合。在第19个O²-位点中，O²-以畸变矩形跷跷板状配位几何与4个Al³+结合。在第20个O²-位点中，O²-以矩形跷跷板状配位几何与4个Al³+结合。在第21个O²-位点中，O²-以矩形跷跷板状配位几何与4个Al³+结合。在第22个O²-位点中，O²-以三角非共面配位模式与3个Al³+结合。