MgNi2B6 crystallizes as a new representative of the CeCr2B6 structure type. The coordination polyhedra around the Mg atoms are based on centred hexa­gonal prisms. The environment of the Ni atom is a 10-vertex polyhedron. The B atoms form an eight-membered channel along b, which is filled with Mg and Ni atoms. Electronic structure calculations show a strong B–B inter­action.

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High-energy resolved fluorescence-detected X-ray absorption spectroscopy at the uranium L3 edge and relativistic quantum chemistry calculations are combined to study in detail the uranium valence electronic structure in NaUO3, KUO3 and RbUO3. The impact of the structural distortion of the oxygen octahedra around uranium on the contribution of uranium and oxygen states in observed spectral features is discussed.

Occupation of effective atomic orbitals used to quantify and predict Hammett parameters

The crystal structure of the new orthrhombic ternary boride MgNiB4 has been determined by the single-crystal method. The MgNiB4 structure type represents the structure family based on AlB2 and YCrB4.

A holistic approach for studying both the nature of atomic order and finite-temperature magnetostrictive behavior in the binary alloy Galfenol (${\mathrm{Fe}}_{1\ensuremath{-}x}{\mathrm{Ga}}_{x}, 0\en...

npj Computational Materials - Predicting electronic structures at any length scale with machine learning