Designing new inorganic compounds from 2D building blocks

Chemistry of Materials

Volumn 17, Issue 2, 2005, Pages 234-236

  Cario, Laurent ^a   Kabbour, Houria ^a   Meerschaut, Alain ^a  

^a INSTITUT DES MATÉRIAUX JEAN ROUXEL   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPOSITION; MATERIALS SCIENCE; SYNTHESIS (CHEMICAL);

BUILDING BLOCKS;

INORGANIC COMPOUNDS;

INORGANIC COMPOUND;

ARTICLE; CHEMICAL COMPOSITION; CHEMICAL STRUCTURE; MATERIAL STATE; PREDICTION; SCIENCE; SYNTHESIS;

EID: 12344336179     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm048180p     Document Type: Article

References (13)

1. Jansen, M. Angew. Chem., Int. Ed. 2002, 41, 3746.
2. (a) Ferey, G. J. Sol. State Chem. 2000, 152, 37.
3. (b) Yaghi, O. M.; O'Keefe, M.; Ockwig, N. W.; Chae, H. K.; Eddaoudi, M.; Kim, J. Nature 2003, 423, 705.
4. (c) Mellot-Draznieks, C.; Ferey, G. Curr. Opin. Solid State Mater. Sci. 2003, 7, 13.
5. Eisenmann, B.; Somer, M. Z. Naturforsch., B: Anorg. Chem. 1985, 40, 1419-1423.
6. Sauvage, M. Acta Crystallogr. B 1974, 30, 2786-2787.
7. The cell and atomic parameters of BaFZnP, BaFCl, NaZnP, and NaCl were optimized using the program VASP written by Georg Kresse and Jürgen Furthmüller (http://cms.mpi.univie.ac.at/vasp/). The calculations were performed with the generalized gradient approximations (GGA) using the Perdew-Wang 91 functional (Phys. Rev. B 1992, 45, 13244.) and PAW pseudopotentials (Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.). The cutoff energy was 400 eV with an 8 × 8 × 4 (or 8 × 8 × 8 for NaCl) Monkhorst-Pack k-point mesh (Phys. Rev. B 1976, 13, 5188.). The geometry convergence criterion chosen was the forces with |F-max| = 0.03 eV/Å.
8. The cell and atomic parameters of BaFZnP, BaFCl, NaZnP, and NaCl were optimized using the program VASP written by Georg Kresse and Jürgen Furthmüller (http://cms.mpi.univie.ac.at/vasp/). The calculations were performed with the generalized gradient approximations (GGA) using the Perdew-Wang 91 functional (Phys. Rev. B 1992, 45, 13244.) and PAW pseudopotentials (Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.). The cutoff energy was 400 eV with an 8 × 8 × 4 (or 8 × 8 × 8 for NaCl) Monkhorst-Pack k-point mesh (Phys. Rev. B 1976, 13, 5188.). The geometry convergence criterion chosen was the forces with |F-max| = 0.03 eV/Å.
9. The cell and atomic parameters of BaFZnP, BaFCl, NaZnP, and NaCl were optimized using the program VASP written by Georg Kresse and Jürgen Furthmüller (http://cms.mpi.univie.ac.at/vasp/). The calculations were performed with the generalized gradient approximations (GGA) using the Perdew-Wang 91 functional (Phys. Rev. B 1992, 45, 13244.) and PAW pseudopotentials (Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.). The cutoff energy was 400 eV with an 8 × 8 × 4 (or 8 × 8 × 8 for NaCl) Monkhorst-Pack k-point mesh (Phys. Rev. B 1976, 13, 5188.). The geometry convergence criterion chosen was the forces with |F-max| = 0.03 eV/Å.
10. The cell and atomic parameters of BaFZnP, BaFCl, NaZnP, and NaCl were optimized using the program VASP written by Georg Kresse and Jürgen Furthmüller (http://cms.mpi.univie.ac.at/vasp/). The calculations were performed with the generalized gradient approximations (GGA) using the Perdew-Wang 91 functional (Phys. Rev. B 1992, 45, 13244.) and PAW pseudopotentials (Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.). The cutoff energy was 400 eV with an 8 × 8 × 4 (or 8 × 8 × 8 for NaCl) Monkhorst-Pack k-point mesh (Phys. Rev. B 1976, 13, 5188.). The geometry convergence criterion chosen was the forces with |F-max| = 0.03 eV/Å.
11. 2, Ba, Zn, and P heated at 900 °C was also successful.
12. α2 = 1.54439 Å). The 10-110° 2θ range data collection with an acquisition time of 400 s/deg was performed at room temperature using sieved powder gently deposited in the cylindrical cavity of a Plexiglas plate. Subsequent crystallographic structure refinements were done using the FullProf package. Rodriguez-Carvajal, J. Physica B 1993, 192, 55-69.
13. Kabbour, H.; Meerschaut, A.; Cario, L., manuscripts in preparation.