Rubidium Tetrachlorocadmate: X-Ray Diffraction Measurements and an Electronic Structure Study

• Published in: Journal of solid state chemistry Vol. 140; no. 2; pp. 371 - 376
• Main Authors: Noiret, I., Baert, F., Odou, G., Danede, F., Schamps, J., Baranek, P.
• Format: Journal Article
• Language: English
• Published: San Diego, CA Elsevier Inc 01.11.1998; Elsevier
• Subjects: Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Inorganic compounds; Metal complexes; Physics; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Electronic structure; Inorganic compounds; Transition element complexes; Cadmium complexes; Anionic complex; Chloro complex; XRD; Rubidium compounds; Electron density; Experimental study; Charge distribution; Crystal structure
• DOI: 10.1006/jssc.1998.7902
• ISSN: 0022-4596

The structure of Rb2CdCl4single crystal at room temperature has been determined from X-ray diffraction of the MoKαline (λ=0.7107 Å). After refinement through blocked least-squares methods, the reliability factorRin the final cycle is 3.07%. The following results have been obtained: tetragonal system, space groupI4/mmm,a=b=5.195(1) Å,c=16.130(1) Å;F(000)=380;Dm=3.243 g/cm3;Z=2. The structure can be viewed as made of layers of CdCl6octahedra chains (Cd–Cl(1)=2.597(1) Å and Cd–Cl(2)=2.572(1) Å) separated by double slabs of rubidium atoms perpendicular to thecdirection. First-principles density functional theory calculations have been carried out to determine the electronic density distribution. The calculated equilibrium structure is in satisfactory agreement with the experimental data. Electronic density maps have been drawn from ab initio wavefunctions calculated both at the experimental and theoretical equilibrium geometries. Analysis of the calculated atomic populations confirms the highly ionic character of the electronic charge distribution in the crystal.