Original scientific paper

Crystal Structures of Members in Isostructural Series: Prediction of the Crystal Structure of Cs₂MnO₄ - a p-K₂SO₄ Type Isomorph

Slobotka Aleksovska ; Institut za hemija, PMF, Univerzitet »Sv. Kiril i Metodij«, Skopje, Macedonia
Vladimir M. Petruševski ; Institut za hemija, PMF, Univerzitet »Sv. Kiril i Metodij«, Skopje, Macedonia
Ljupčo Pejov ; Institut za hemija, PMF, Univerzitet »Sv. Kiril i Metodij«, Skopje, Macedonia

Abstract

Recent studies have shown that the crystal structure of members within a group of isostructural compounds may be successfully predicted. The P-K₂SO₄ group isomorphs of the general formula M₂XO₄ were chosen as a family of closely related compounds for which accurately refined crystal structures exist. It is shown that the unit cell parameters and the fractional atomic coordinates exhibit systematic variations with both cation and anion size, as well as with the Mulliken charge of the oxygen atom in the tetrahedral anion. It is thus possible to predict the crystal structure of a given member in the series only on the basis of its chemical composition.
The structure of Cs₂MnO₄ predicted in this way is compared with
the one refined earlier by X-ray diffraction. The agreement be-
tween the structural parameters in both structures is very good.

Keywords

Hrčak ID:

135656

URI

https://hrcak.srce.hr/135656

Publication date:

3.11.1997.

Visits: 1.058 *