Dataset Information

Large Magnetic Polyoxometalates Containing the Cobalt Cubane '[Co^IIICo 3II (OH)₃(H₂O)_6-m(PW₉O₃₄)]3-' (m = 3 or 5) as a Subunit.

ABSTRACT: A synthetic procedure is presented to construct new magnetic polyoxometalates (POMs) containing one or two subunits of '[Co^IIICo 3II (OH)₃(H₂O)_6-m(PW₉O₃₄)]^3-' (m = 3 or 5). The substitution of the water ligands present in these subunits by oxo or hydroxo ligands belonging to other POM fragments, gives rise to four, larger POM anions: [Co₇(OH)₆(H₂O)₆(PW₉O₃₄)₂]^9- (2), [Co₇(OH)₆(H₂O)₄(PW₉O₃₄)₂] n9n- (2'), [Co₁₁(OH)₅(H₂O)₅(W₆O₂₄)(PW₉O₃₄)₃]^22- (3) and [{Co₄(OH)₃(H₂O)(PW₉O₃₄)}₂{K?(H₂W₁₂O₄₁)₂}{Co(H₂O)₄}₂]^17- (4). The crystal structures, magnetic characterization and stabilities in aqueous solutions of these POM derivatives are also presented.

SUBMITTER: Duan Y

PROVIDER: S-EPMC6018548 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature

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Publications

Large Magnetic Polyoxometalates Containing the Cobalt Cubane '[CoIIICo 3II (OH)3(H2O)6-m(PW9O34)]3-' (m = 3 or 5) as a Subunit.

Duan Yan Y Clemente-Juan Juan M JM Giménez-Saiz Carlos C Coronado Eugenio E

Frontiers in chemistry 20180619

A synthetic procedure is presented to construct new magnetic polyoxometalates (POMs) containing one or two subunits of '[CoIIICo 3II (OH)3(H2O)6-m(PW9O34)]3-' (m = 3 or 5). The substitution of the water ligands present in these subunits by oxo or hydroxo ligands belonging to other POM fragments, gives rise to four, larger POM anions: [Co7(OH)6(H2O)6(PW9O ...[more]

PMID: 29971232

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Project description:The cobalt carbonate hydroxide Co2CO3(OH)2 is a technologically important solid which is used as a precursor for the synthesis of cobalt oxides in a wide range of applications. It also has relevance as a potential immobilizer of the toxic element cobalt in the natural environment, but its detailed crystal structure is so far unknown. The structure of Co2CO3(OH)2 has now been investigated using density functional theory (DFT) simulations and powder X-ray diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. Two possible monoclinic phases are considered, with closely related but symmetrically different crystal structures, based on those of the minerals malachite [Cu2CO3(OH)2] and rosasite [Cu1.5Zn0.5CO3(OH)2], as well as an orthorhombic phase that can be seen as a common parent structure for the two monoclinic phases, and a triclinic phase with the structure of the mineral kolwezite [Cu1.34Co0.66CO3(OH)2]. The DFT simulations predict that the rosasite-like and malachite-like phases are two different local minima of the potential energy landscape for Co2CO3(OH)2 and are practically degenerate in energy, while the orthorhombic and triclinic structures are unstable and experience barrierless transformations to the malachite phase upon relaxation. The best fit to the PXRD data is obtained using a rosasite model [monoclinic with space group P1121/n and cell parameters a = 3.1408?(4)?Å, b = 12.2914?(17)?Å, c = 9.3311?(16)?Å and ? = 82.299?(16)°]. However, some features of the PXRD pattern are still not well accounted for by this refinement and the residual parameters are relatively poor. The relationship between the rosasite and malachite phases of Co2CO3(OH)2 is discussed and it is shown that they can be seen as polytypes. Based on the similar calculated stabilities of these two polytypes, it is speculated that some level of stacking disorder could account for the poor fit of the PXRD data. The possibility that Co2CO3(OH)2 could crystallize, under different growth conditions, as either rosasite or malachite, or even as a stacking-disordered phase intermediate between the two, requires further investigation.

Dataset Information

Large Magnetic Polyoxometalates Containing the Cobalt Cubane '[Co^IIICo 3II (OH)₃(H₂O)_6-m(PW₉O₃₄)]3-' (m = 3 or 5) as a Subunit.

Publications

Large Magnetic Polyoxometalates Containing the Cobalt Cubane '[Co<sup>III</sup>Co 3II (OH)<sub>3</sub>(H<sub>2</sub>O)<sub>6-m</sub>(PW<sub>9</sub>O<sub>34</sub>)]3-' (<i>m</i> = 3 or 5) as a Subunit.

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