The magnetic properties of MAl₄(OH)₁₂SO₄·3H₂O with M = Co²⁺, Ni²⁺, and Cu²⁺determined by a combined experimental and computational approach

Abstract

The magnetic properties of the nickelalumite-type layered double hydroxides (LDH), MAl4(OH)12(SO4)⋅3H2O (MAl4-LDH) with M = Co2+ (S = 3/2), Ni2+ (S = 1), or Cu2+ (S = 1/2) were determined by a...

Synthesis of NiFe layered double hydroxides with varied layer charge densities: the templating effect of dioctyl sulfosuccinate

“…17,18 LDHs with x values smaller than 0.20 or larger than 0.33 have scarcely been reported. Examples are M 2+ Al-LDHs (M 2+ = Mg, Ni, Co, Zn, and Cu) with x > 0.33 [19][20][21][22][23][24][25][26] and MgAlcarbonate-, 10 -nitrate-, 27 -benzoate-, 28 -terephthalate-, 28 and -deoxycholate-LDHs, 29 MgGa-carbonate-LDH, 11,30 MgFe-chloride-, 31 and -carbonate-LDHs, 32 NiAl-carbonate-LDH, 33 and NiFe-carbonate-LDH with x < 0.20. 33 The study on the extended x has been limited and the successful preparation of a single phase LDH with x < 0.20 or x > 0.33 has not been reported so far.…”

Unravelling the effect of paramagnetic Ni2+on the13C NMR shift tensor for carbonate in Mg2−xNixAl layered double hydroxides by quantum-chemical computations

“…Three different-size cluster models (''small'', ''medium'' and ''large''), each centred at the Ni 2+ ion and extending to an increasing number of neighbouring metal sites, were constructed and subjected to pseudohydrogen termination. 45 The process was performed similarly as in a recent paper 46 and the present details as well as the resulting clusters can be found in the ESI. † The Ni sites have cylindrical symmetry, hence the unique axes of the g-tensor, the ZFS tensor and the resulting v all coincide with the layer normal direction.…”

“…Similar first-principles methodology was recently used for the individual Ni 2+ sites in nickelalumite (NiAl 4 (OH) 12 SO 4 Á 3H 2 O), an LDH mineral, resulting in very similar data: g = 2.24, g-anisotropy 0.05 and D = À7.8 cm À1 , for which very good agreement was observed with experimental values. 46 Due to the good convergence with the model size, in the present paper we used v resulting from the NEVPT2 calculations of the small model, for the calculations of r pc .…”