Novel Inorganic Frameworks Constructed from Double-Four-Ring (D4R) Units:  Computational Design, Structures, and Lattice Energies of Silicate, Aluminophosphate, and Gallophosphate Candidates

• Published in: Journal of the American Chemical Society Vol. 124; no. 51; pp. 15326 - 15335
• Main Authors: Mellot-Draznieks, Caroline, Girard, Stéphanie, Férey, Gérard
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 25.12.2002
• Subjects: Condensed matter: structure, mechanical and thermal properties; Crystalline state (including molecular motions in solids); Exact sciences and technology; Physics; Structure of solids and liquids; crystallography; Theory of crystal structure, crystal symmetry; calculations and modeling; Inorganic compounds; Crystal orientation; Lattice model; Aluminosilicates; Theoretical study; Lattice energy; Lennard Jones model; Crystal morphology; Lattice parameters; Molecular sieves; Aluminophosphates; Crystal structure

The design of new and interesting inorganic frameworks is an ongoing challenge in materials sciences. New structures containing double-four-ring (D4R) units have recently received particular attention. The present work focuses on the computational design of new three-dimensional frameworks made of D...