Abstract

The crystal structure of the synthetic mineral lonecreekite, (NH4)Al0.59Fe0.41(SO4)2.12H2O (I) has been determined from single-crystal X-ray diffraction. The crystal structure contains Centro symmetrical octahedral [M(H2O)6]3+ (M = Al3+ and Fe3+) and [(NH4)+(H2O)6] cations as well as (SO4)2- anions. The M3+- OH2 distance is between the analogical distances for Al3+ and Fe3+ cations. The M cation and N atom are placed on inversion 3-fold axis (4(a) and 4(b) special positions). The sulfate anion is distributed in two mutually pseudo reversed positions with the relative occupancies 0.91 and 0.09. The S and two mutually opposite posioned O atoms of the disordered sulfate anion are placed on a 3-fold axis (8(c) special position). The H atoms of the (NH4)+ group are not located, but the geometry of the eight short contacts of the N atom corresponds to the H-bonds and shows that cation is oriented in two positions related to each other by an inversion center.

Keywords:Calcium carbonate; Synthesis; Albumin; Bio mineralization; Simulation