Calculation of Structural Parameters in Isostructural Series: the Kieserite Group

Abstract

In order to demonstrate the possibility of predicting the structural parameters of members in a sequence of isostructural compounds, the kieserite group isotypes (with the general formula M II XO 4 .H 2 O) were chosen since a number of them have accurately re®ned crystal structures. The unit-cell parameters and the fractional atomic coordinates were shown to vary linearly with both cation and anion size. This makes it possible to calculate the structural parameters of a particular member, taking into account only the effective ionic radii of the constituent atoms. Agreement between the calculated and experimentally re®ned (by X-ray diffraction) structural parameters is good. The cell constants and atomic coordinates of FeSeO 4 .H 2 O, iron selenate monohydrate, are predicted in this way.

Sulfates on Mars: A systematic Raman spectroscopic study of hydration states of magnesium sulfates

“…Table 4 compares some structural details that may affect the observed vibrations of SO 4 tetrahedra. Complete crystal structure refinements, including neutron scattering for hydrogen atom positions, have been made for the following Mg-sulfates: anhydrous MgSO 4 (Rentzeperis and Soldatos, 1958), kieserite (MgSO 4 AEH 2 O, Aleksovska, 1998), starkeyite (MgSO 4 AE4H 2 O, Baur, 1964b), pentahydrite (MgSO 4 AE 5H 2 O, Baur and Rolin, 1972), hexahydrite (MgSO 4 AE6H 2 O, Zalkin et al, 1964), and epsomite (MgSO 4 AE7H 2 O, Baur, 1964a). We have reconstructed the crystal structures of these phases (Fig.…”

Crystallization and Characterization of a New Magnesium Sulfate Hydrate MgSO4·11H2O

“…MgSO 4 crystallizes in a large number of different hydrated forms at different working concentrations and temperatures. [1][2][3][4][5] In this paper, we prove that the magnesium sulfate salt formed at low temperatures is described by the formula MgSO 4 · 11H 2 O, the commonly reported MgSO 4 · 12H 2 O being incorrect. We also present the synthesis and structure of MgSO 4 · 11H 2 O crystals.…”

A DFT based equilibrium study on the hydrolysis and the dehydration reactions of MgCl2 hydrates

“…Molecular structures of MgSO 4 hydrates have been subject of investigation in the literature, [6][7][8][9][10][11][12][13] especially the presa) Electronic mail: s.v.nedea@tue.nl ence of strong hydrogen bond networks catalyzing the formation of meta-stable states. 6,7,14 However, fewer accounts exist on the molecular structure of MgCl 2 hydrates.…”