Crystal structure of CdSO₄(H₂O): a redetermination

Abstract

The crystal structure of the title compound, cadmium sulfate monohydrate or poly[(μ2-aqua)(μ4-sulfato)­cadmium], was redetermined based on modern CMOS (complementary metal oxide silicon) data. In comparison with the previous study [Bregeault & Herpin (1970 ▸). Bull. Soc. Fr. Mineral. Cristallogr. 93, 37–42], all non-H atoms were refined with anisotropic displacement parameters and the hydrogen-bonding pattern unambiguously established due to location of the hydrogen atoms. In addition, a significant improvement in terms of precision and accuracy was achieved. In the crystal, the Cd2+ cation is coordinated by four O atoms of four sulfate anions and two O atoms of water mol­ecules, forming a distorted octa­hedral trans-[CdO6] polyhedron. Each sulfate anion bridges four Cd2+ cations and each water mol­ecule bridges two Cd2+ cations, leading to the formation of a three-dimensional framework, with Cd⋯Cd separations in the range 4.0757 (2)–6.4462 (3) Å. O—H⋯O hydrogen-bonding inter­actions of medium strength between the coordinating water mol­ecules and sulfate anions consolidate the crystal packing.

A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations

“…This study examines quantum chemical calculations of cadmium magnetic shielding tensors using both DFT and HF theory. The 27 materials considered in this work have been studied previously by 111/113 Cd SSNMR spectroscopy ,,− and diffraction methods, ,,,,,,− and feature 30 cadmium sites with coordination numbers ranging between four and eight and bonding to atoms including carbon, nitrogen, oxygen, fluorine, sulfur, chlorine, selenium, and iodine (Table ). Several theoretical aspects are considered for computing the principal components of the cadmium magnetic shielding tensors, which span a range of ca .…”

Voudourisite, Cd(SO4)·H2O, and lazaridisite, Cd3(SO4)3·8H2O, two new minerals from the Lavrion Mining District, Greece

“…These colourless grains were studied by single-crystal and powder X-ray diffraction as well as electron microprobe analysis and are new minerals of chemically simple composition Cd(SO 4 )·H 2 O (voudourisite), and Cd 3 (SO 4 ) 3 ·8H 2 O (lazaridisite). The crystal structures of the respective isotypic synthetic sulfates have been described already by Brégeault and Herpin (1970), Theppitak and Chainok (2015), Lipson (1936) and Caminiti and Johansson (1981). A cadmium sulfate monohydrate was described from Radvanice, Czech Republic, by Sejkora and Kotrlý (1998).…”

“…For the description of voudourisite, the unit-cell setting in space group P 2 1 / c was chosen ( cf . Table 5) and initial values for the atomic parameters according to Brégault and Herpin (1970) and Theppitak and Chainok (2015). The crystal structures were refined by full-matrix least-squares techniques using SHELXL97 (Sheldrick, 2008).…”

“…The characteristic structure motif are chains of corner-sharing M O 6 octahedra (with H 2 O molecules acting as bridging ligands) parallel to the [001] direction for unit-cell choice K according to kieserite (Fig 3 a ), for details see the compilation in Table 5. In the present paper, we decided to describe voudourisite according to earlier literature on synthetic Cd(SO 4 )·H 2 O (Brégeault and Herpin, 1970; Theppitak and Chainok, 2015), and on isotypic Hg(SeO 4 )·H 2 O and Cd(SeO 4 )·H 2 O (Stålhandske, 1978; 1981), i.e. with respective chains arranged also along [001] but with a along [101] of kieserite (Fig.…”

“…3 b ). Differences in interatomic distances between synthetic Cd(SO 4 )·H 2 O (Theppitak and Chainok, 2015) and voudourisite are negligible with individual <Cd–O> and <S–O> distances ≤0.006 Å. In kieserite-type compounds with space group C 2/ c the atoms M (4 b ) and S, O3 (both 4 e ) are located on special positions with site symmetries of and 2, respectively; in voudourisite ( P 2 1 / c ), all atoms have site symmetry 1, allowing a symmetry un-constrained variability of bond-length and bond-angle distortions.…”