I. Noiret et al., RUBIDIUM TETRACHLOROCADMATE - X-RAY-DIFFRACTION MEASUREMENTS AND AN ELECTRONIC-STRUCTURE STUDY, Journal of solid state chemistry (Print), 140(2), 1998, pp. 371-376
The structure of Rb2CdCl4 single crystal at roam temperature has been
determined from X-ray diffraction of the MoK alpha line (lambda = 0.71
07 Angstrom). After refinement through blocked least-squares methods,
the reliability factor R in the final cycle is 3.07%. The following re
sults have been obtained: tetragonal system, space group a = b = 5.195
(1) Angstrom, c = 16.130(1) Angstrom; F(000)= 380; Dm = 3.243 g/cm(3);
Z = 2. The structure can be viewed as made of layers of CdCl6 octahed
ra chains (Cd-Cl(1)= 2.597(1) Angstrom and Cd-Cl(2)= 2.572(1) Angstrom
) separated by double slabs of rubidium atoms perpendicular to the c d
irection. First-principles density functional theory calculations have
been carried out to determine the electronic density distribution. Th
e calculated equilibrium structure is in satisfactory agreement with t
he experimental data. Electronic density maps have been drawn from ab
initio wavefunctions calculated both at the experimental and theoretic
al equilibrium geometries. Analysis of the calculated atomic populatio
ns confirms the highly ionic character of the electronic charge distri
bution in the crystal. (C) 1998 Academic Press.