Materials Data on Al22CdO34 by Materials Project

CdAl22O34 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cd2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.77 Å. 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. There are a spread of Al–O bond distances ranging from 1.90–1.92 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 1.81–2.11 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 1.81–2.08 Å. In the fourth 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 four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Al–O bond distances ranging from 1.81–1.83 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 53–58°. There are a spread of Al–O bond distances ranging from 1.69–1.82 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 1.81–2.02 Å. In the eighth 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 1.81–2.02 Å. In the ninth 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 1.81–1.84 Å. 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 1.82–2.04 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 52–55°. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. 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 52–55°. There are a spread of Al–O bond distances ranging from 1.76–1.81 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 is three shorter (1.81 Å) and one longer (1.82 Å) Al–O bond length. 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 1.82–2.05 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 1.81–2.11 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 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 4-coordinate geometry to one Cd2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three 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 3-coordinate geometry to one Cd2+ and 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 distorted trigonal planar geometry to three 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 3-coordinate geometry to one Cd2+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+ and three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 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 trigonal non-coplanar geometry to three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.

CdAl₂₂O₃₄晶体属于单斜晶系（monoclinic）P2₁/m空间群（space group），其结构为三维骨架结构。Cd²+以畸变五角平面配位构型与5个O²-结合，Cd–O键长分布范围为2.32~2.77 Å。该晶体共存在15个不等价Al³+位点：
1. 第一个Al³+位点：Al³+与6个O²-结合形成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，Al–O键长分布范围为1.90~1.92 Å。
2. 第二个Al³+位点：Al³+与6个O²-结合形成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1.81~2.11 Å。
3. 第三个Al³+位点：Al³+与6个O²-结合形成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1.81~2.08 Å。
4. 第四个Al³+位点：Al³+与6个O²-结合形成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，Al–O键长包含4个较短键长（1.90 Å）与2个较长键长（1.91 Å）。
5. 第五个Al³+位点：Al³+与4个O²-结合形成共顶点AlO₄四面体，共顶点八面体的倾斜角范围为53°~60°，Al–O键长分布范围为1.81~1.83 Å。
6. 第六个Al³+位点：Al³+与4个O²-结合形成AlO₄四面体，该四面体与6个AlO₆八面体共享顶点，并与1个AlO₄四面体共享顶点-顶点连接，共顶点八面体的倾斜角范围为53°~58°，Al–O键长分布范围为1.69~1.82 Å。
7. 第七个Al³+位点：Al³+与6个O²-结合形成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1.81~2.02 Å。
8. 第八个Al³+位点：Al³+与6个O²-结合形成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1.81~2.02 Å。
9. 第九个Al³+位点：Al³+与4个O²-结合形成共顶点AlO₄四面体，共顶点八面体的倾斜角范围为53°~59°，Al–O键长分布范围为1.81~1.84 Å。
10. 第十个Al³+位点：Al³+与6个O²-结合形成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1.82~2.04 Å。
11. 第十一个Al³+位点：Al³+与4个O²-结合形成AlO₄四面体，该四面体与6个AlO₆八面体共享顶点，并与1个AlO₄四面体共享顶点-顶点连接，共顶点八面体的倾斜角范围为52°~55°，Al–O键长分布范围为1.77~1.79 Å。
12. 第十二个Al³+位点：Al³+与4个O²-结合形成AlO₄四面体，该四面体与6个AlO₆八面体共享顶点，并与1个AlO₄四面体共享顶点-顶点连接，共顶点八面体的倾斜角范围为52°~55°，Al–O键长分布范围为1.76~1.81 Å。
13. 第十三个Al³+位点：Al³+与4个O²-结合形成共顶点AlO₄四面体，共顶点八面体的倾斜角范围为53°~59°，Al–O键长包含3个较短键长（1.81 Å）与1个较长键长（1.82 Å）。
14. 第十四个Al³+位点：Al³+与6个O²-结合形成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1.82~2.05 Å。
15. 第十五个Al³+位点：Al³+与6个O²-结合形成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1.81~2.11 Å。
该晶体共存在22个不等价O²-位点：
1. 第一个O²-位点：O²-以三角非共面配位构型与3个Al³+结合。
2. 第二个O²-位点：O²-以矩形跷跷板状配位构型与4个Al³+结合。
3. 第三个O²-位点：O²-以矩形跷跷板状配位构型与4个Al³+结合。
4. 第四个O²-位点：O²-以矩形跷跷板状配位构型与4个Al³+结合。
5. 第五个O²-位点：O²-以四配位构型与1个Cd²+和3个Al³+结合。
6. 第六个O²-位点：O²-以三角平面配位构型与3个Al³+结合。
7. 第七个O²-位点：O²-以三角平面配位构型与3个Al³+结合。
8. 第八个O²-位点：O²-以三配位构型与1个Cd²+和3个Al³+结合。
9. 第九个O²-位点：O²-以矩形跷跷板状配位构型与4个Al³+结合。
10. 第十个O²-位点：O²-以矩形跷跷板状配位构型与4个Al³+结合。
11. 第十一个O²-位点：O²-以畸变矩形跷跷板状配位构型与4个Al³+结合。
12. 第十二个O²-位点：O²-以矩形跷跷板状配位构型与4个Al³+结合。
13. 第十三个O²-位点：O²-以畸变三角平面配位构型与3个Al³+结合。
14. 第十四个O²-位点：O²-以三角平面配位构型与3个Al³+结合。
15. 第十五个O²-位点：O²-以三配位构型与1个Cd²+和2个Al³+结合。
16. 第十六个O²-位点：O²-以三角平面配位构型与3个Al³+结合。
17. 第十七个O²-位点：O²-以四配位构型与1个Cd²+和3个Al³+结合。
18. 第十八个O²-位点：O²-以畸变矩形跷跷板状配位构型与4个Al³+结合。
19. 第十九个O²-位点：O²-以矩形跷跷板状配位构型与4个Al³+结合。
20. 第二十个O²-位点：O²-以矩形跷跷板状配位构型与4个Al³+结合。
21. 第二十一个O²-位点：O²-以三角非共面配位构型与3个Al³+结合。
22. 第二十二个O²-位点：O²-以直线型配位构型与2个等价Al³+结合。