Metal Borohydrides beyond Groups I and II: A Review

This review consists of a compilation of synthesis methods and several properties of borohydrides beyond Groups I and II, i.e., transition metals, main group, lanthanides, and actinides. The reported properties include crystal structure, decomposition temperature, ionic conductivity, photoluminescence, etc., when available. The compiled properties reflect the rich chemistry and possible borohydrides’ application in areas such as hydrogen storage, electronic devices that require an ionic conductor, catalysis, or photoluminescence. At the end of the review, two short but essential sections are included: a compilation of the decomposition temperature of all reported borohydrides versus the Pauling electronegativity of the cations, and a brief discussion of the possible reactions occurring during diborane emission, including some strategies to reduce this inconvenience, particularly for hydrogen storage purposes.

Predicting displacements of octahedral cations in ferroelectric perovskites using machine learning

In ferroelectric perovskites, displacements of cations from the high-symmetry lattice positions in the paraelectric phase break the spatial inversion symmetry. Furthermore, the relative magnitude of ionic displacements correlate strongly with ferroelectric properties such as the Curie temperature. As a result, there is interest in predicting the relative displacements of cations prior to experiments. Here, machine learning is used to predict the average displacement of octahedral cations from its high-symmetry position in ferroelectric perovskites. Published octahedral cation displacements data from density functional theory (DFT) calculations are used to train machine learning models, where each cation is represented by features such as Pauling electronegativity, Martynov–Batsanov electronegativity and the ratio of valence electron number to nominal charge. Average displacements for ten new octahedral cations for which DFT data do not exist are predicted. Predictions are validated by comparing them with new DFT calculations and existing experimental data. The outcome of this work has implications in the design and discovery of novel ferroelectric perovskites.

Modeling the magnetic properties of lanthanide complexes: relationship of the REC parameters with Pauling electronegativity and coordination number

The REC model has proven to be useful to study lanthanide SIMs. But do its effective charge parameters have any physical meaning? Here we relate Dr and Zi with the coordination numbers, valence and electronegativity.

AB–MH (Ammonia Borane–Metal Hydride) composites: systematic understanding of dehydrogenation properties

The Pauling electronegativity of M is a good indicator to predict the amount of by-product gases in AB–MH composites.

Formation and structure of tin-iron oxide thin film CO sensors

Rheotaxial growth and thermal oxidation (RGTO) for depositing thin films is a recognized technique in preparing gas sensitive semiconducting oxides. This paper presents a study performed by x-ray diffraction and scanning Auger microscopy of the mechanisms of growth and formation of the thin films of the new ternary compound Sn1−xFexOy with an iron content in the range O < x < 25 at. %. A structural model of this compound, which is found to be stable over a very large range of Sn/Fe ratios, can be derived by partially substituting Fe3+ ions in Sn4+ sites. This is an easy substitution in view of the similar values shown by the ionic radii (Fe3+ = 0.64 Å, Sn4+ = 0.71 Å) and the Pauling electronegativity (Fe3+ = 1.8, Sn4+ = 1.8) of these two ions. Experimental data, showing that this material is an excellent CO sensor, are reported.