Movement of Caged O2- in Ca12Al14O33
Katie Loughlin
Department of Materials Science & Engineering, University of Tennessee
Mayenite, or Ca12Al14O33 (C12A7), forms a framework of cages, 2 of 12 in which an anion, often O2-, is occluded. The occluded ions are able to move between the cages, lending it appeal in such applications as ion conduction, catalysis, and storage of ions and molecules. Here, three oxygen anions which were initially in the cages are moving throughout the structure at 2000 K. The initial structure is based on Bartl and Scheller's.[1] Buckingham potentials reported by Bush[2] were used for all calculations, which were done in LAMMPS.
Interactive Structures
Color Legend:
- blue = calcium
- gray = aluminum
- white = oxygen
- pink = oxygen (caged)
References
1. Bartl, H. and Scheller, T. "Zur Struktur des (Ca O)12 (Al2 O3)7." Neues Jahrbuch fuer Mineralogie, Monatshefte. (1970): 547. CIF file.
2. T.S.Bush, J.D.Gale, C.R.A.Catlow and P.D. Battle, J. Mater Chem., 4, 831-837 (1994). Accessed at https://www.ucl.ac.uk/klmc/Potentials/Library/bush.lib.
posted: May 2024.
updated: May 2024.