Part 10
Disorder of the Water Molecules and Sulfate Anion in the Crystal Structure of Fe-substituted Synthetic Chalcanthite Crystals (Cu1–xFex)SO4·5H2O (x = 0.1 and 0.20)
2021 年 37 巻 p. 59-60
詳細
2021 年 37 巻 p. 59-60
The crystal structures of two chalcanthites, (Cu0.90Fe0.10)SO4·5H2O (I) and (Cu0.80Fe0.20)SO4·5H2O (II), were determined by single-crystal X-ray diffraction at room temperature. The crystallographic data are (I), triclinic P1, Z = 2, a = 5.9642(3), b = 6.1186(3), c = 10.7128(5)Å, α = 77.340(4), β = 82.384(4), γ = 72.633(4)°, V = 363.13(3)Å3, R = 0.036; (II), triclinic P1, Z = 2, a = 5.9611(6), b = 6.1270(6), c = 10.7101(9)Å, α = 77.200(8), β = 82.314(8), γ = 72.484(9)°, V = 362.82(6)Å3, R = 0.0701. Both of the crystal structures are isostructural with chalcanthite, CuSO4·5H2O, and composed of the square-planar [Cu(H2O)4]2+ ion at the M1 site and the [(Cu,Fe)(H2O)4]2+ ion at the M2 site, and the SO4 tetrahedra which acts as a μ2-bridge between these sites and one water molecule crystallization. However, unlike chalcanthite, in both crystals aqua ligands at the M2 site are disordered over two positions, and in the second crystal the O atoms of sulfate group are disordered over two positions. The O atoms of the disordered aqua ligands surrounding the Cu2 atom are with occupation factors 0.42(4)/0.58(4) and 0.47(2)/0.53(2) for structure (I), and, 0.50(7)/0.50(7) and 0.7(1)/0.3(1) for structure (II).
