Materials Data on SrAl22O34 by Materials Project

SrAl22O34 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.69 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 is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. 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 1.82–2.09 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 one shorter (1.90 Å) and five longer (1.91 Å) Al–O bond length. 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 1.71–1.81 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 1.82–2.01 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 1.82–2.02 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 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.83 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 54–59°. There are a spread of Al–O bond distances ranging from 1.81–1.85 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 1.83–2.03 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 (1.74 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 1.73–1.82 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 (1.82 Å) and one longer (1.83 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 1.83–2.04 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 1.82–2.11 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 distorted tetrahedral geometry to one Sr2+ and three Al3+ atoms. 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 4-coordinate geometry to one Sr2+ and 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 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 2-coordinate geometry to one Sr2+ and two Al3+ atoms. 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 4-coordinate geometry to one Sr2+ and three Al3+ atoms. 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.

SrAl₂₂O₃₄结晶于单斜晶系P2₁/m空间群，晶体结构为三维框架。Sr²+采取五配位几何构型，与5个O²-原子成键，Sr-O键长分布范围为2.57~2.69 Å。该晶体存在15种不等价Al³+位点：
1. 第1个Al³+位点：Al³+与6个O²-原子配位形成AlO₆八面体，该八面体与6个AlO₄四面体共顶点，同时与6个AlO₆八面体共边；其Al-O键长包含4个1.91 Å的短键与2个1.92 Å的长键。
2. 第2个Al³+位点：Al³+与6个O²-原子配位形成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1.82~2.10 Å。
3. 第3个Al³+位点：Al³+与6个O²-原子配位形成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1.82~2.09 Å。
4. 第4个Al³+位点：Al³+与6个O²-原子配位形成AlO₆八面体，该八面体与6个AlO₄四面体共顶点，同时与6个AlO₆八面体共边；其Al-O键长包含1个1.90 Å的短键与5个1.91 Å的长键。
5. 第5个Al³+位点：Al³+与4个O²-原子配位形成AlO₄四面体，该四面体与6个AlO₆八面体共顶点，并与1个AlO₄四面体共享顶点；共顶点八面体的倾斜角范围为53°~57°；Al-O键长分布范围为1.71~1.81 Å。
6. 第6个Al³+位点：Al³+与6个O²-原子配位形成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1.82~2.01 Å。
7. 第7个Al³+位点：Al³+与6个O²-原子配位形成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1.82~2.02 Å。
8. 第8个Al³+位点：Al³+与4个O²-原子配位形成AlO₄四面体，该四面体为共顶点连接的结构；共顶点八面体的倾斜角范围为53°~59°；Al-O键长分布范围为1.81~1.83 Å。
9. 第9个Al³+位点：Al³+与4个O²-原子配位形成AlO₄四面体，该四面体为共顶点连接的结构；共顶点八面体的倾斜角范围为54°~59°；Al-O键长分布范围为1.81~1.85 Å。
10. 第10个Al³+位点：Al³+与6个O²-原子配位形成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1.83~2.03 Å。
11. 第11个Al³+位点：Al³+与4个O²-原子配位形成AlO₄四面体，该四面体与6个AlO₆八面体共顶点，并与1个AlO₄四面体共享顶点；共顶点八面体的倾斜角范围为53°~54°；其Al-O键长包含1个1.74 Å的短键与3个1.79 Å的长键。
12. 第12个Al³+位点：Al³+与4个O²-原子配位形成AlO₄四面体，该四面体与6个AlO₆八面体共顶点，并与1个AlO₄四面体共享顶点；共顶点八面体的倾斜角范围为53°~55°；Al-O键长分布范围为1.73~1.82 Å。
13. 第13个Al³+位点：Al³+与4个O²-原子配位形成AlO₄四面体，该四面体为共顶点连接的结构；共顶点八面体的倾斜角范围为53°~59°；其Al-O键长包含3个1.82 Å的短键与1个1.83 Å的长键。
14. 第14个Al³+位点：Al³+与6个O²-原子配位形成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1.83~2.04 Å。
15. 第15个Al³+位点：Al³+与6个O²-原子配位形成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1.82~2.11 Å。

该晶体同时存在22种不等价O²-位点：
1. 第1个O²-位点：O²-采取三角非共面几何构型，与3个Al³+原子成键。
2. 第2个O²-位点：O²-采取矩形跷板式几何构型，与4个Al³+原子成键。
3. 第3个O²-位点：O²-采取矩形跷板式几何构型，与4个Al³+原子成键。
4. 第4个O²-位点：O²-采取畸变四面体几何构型，与1个Sr²+和3个Al³+原子成键。
5. 第5个O²-位点：O²-采取平面三角形几何构型，与3个Al³+原子成键。
6. 第6个O²-位点：O²-采取直线型几何构型，与2个等价的Al³+原子成键。
7. 第7个O²-位点：O²-采取四配位几何构型，与1个Sr²+和3个Al³+原子成键。
8. 第8个O²-位点：O²-采取平面三角形几何构型，与3个Al³+原子成键。
9. 第9个O²-位点：O²-采取矩形跷板式几何构型，与4个Al³+原子成键。
10. 第10个O²-位点：O²-采取矩形跷板式几何构型，与4个Al³+原子成键。
11. 第11个O²-位点：O²-采取畸变矩形跷板式几何构型，与4个Al³+原子成键。
12. 第12个O²-位点：O²-采取矩形跷板式几何构型，与4个Al³+原子成键。
13. 第13个O²-位点：O²-采取矩形跷板式几何构型，与4个Al³+原子成键。
14. 第14个O²-位点：O²-采取平面三角形几何构型，与3个Al³+原子成键。
15. 第15个O²-位点：O²-采取平面三角形几何构型，与3个Al³+原子成键。
16. 第16个O²-位点：O²-采取二配位几何构型，与1个Sr²+和2个Al³+原子成键。
17. 第17个O²-位点：O²-采取平面三角形几何构型，与3个Al³+原子成键。
18. 第18个O²-位点：O²-采取四配位几何构型，与1个Sr²+和3个Al³+原子成键。
19. 第19个O²-位点：O²-采取畸变矩形跷板式几何构型，与4个Al³+原子成键。
20. 第20个O²-位点：O²-采取矩形跷板式几何构型，与4个Al³+原子成键。
21. 第21个O²-位点：O²-采取矩形跷板式几何构型，与4个Al³+原子成键。
22. 第22个O²-位点：O²-采取三角非共面几何构型，与3个Al³+原子成键。

搜集汇总

背景与挑战

背景概述

该数据集提供了化合物SrAl22O34的详细晶体结构数据，包括其单斜晶系P2_1/m空间群和三维结构。它描述了Sr2+的五配位几何、15个不等价Al3+位点（部分形成AlO6八面体和AlO4四面体）以及22个不等价O2-位点的键合构型，并给出了具体的键长范围，适用于材料分析和模拟研究。