K₂SiH₆, crystallizing in the cubic K₂PtCl₆ structure type (Fm3̅m), features unusual hypervalent SiH₆^2– complexes. Here, the formation of K₂SiH₆ at high pressures is revisited by in situ synchrotron diffraction experiments, considering KSiH₃ as a precursor. At the investigated pressures, 8 and 13 GPa, K₂SiH₆ adopts the trigonal (NH₄)₂SiF₆ structure type (P3̅m1) upon formation. The trigonal polymorph is stable up to 725 °C at 13 GPa. At room temperature, the transition into an ambient pressure recoverable cubic form occurs below 6.7 GPa. Theory suggests the existence of an additional, hexagonal, variant in the pressure interval 3–5 GPa. According to density functional theory band structure calculations, K₂SiH₆ is a semiconductor with a band gap around 2 eV. Nonbonding H-dominated states are situated below and Si–H anti-bonding states are located above the Fermi level. Enthalpically feasible and dynamically stable metallic variants of K₂SiH₆ may be obtained when substituting Si partially by Al or P, thus inducing p- and n-type metallicity, respectively. Yet, electron–phonon coupling appears weak, and calculated superconducting transition temperatures are <1 K. 

The solid Earth's inner core (IC) is a sphere with a radius of about 1300 km in the center of the Earth. The information about the IC comes mainly from seismic studies. The composition of the IC is obtained by matching the seismic data and properties of candidate phases subjected to high pressure (P) and temperature (T). The close match between the density of the IC and iron suggests that the main constituent of the IC is iron. However, the stable phase of iron is still a subject of debate. One such iron phase, the body-centered cubic phase (bcc), is dynamically unstable at pressures of the IC (330–364 GPa) and low T but gets stabilized at high T characteristic of the IC (5000–7000 K). So far, ab initio molecular dynamics (AIMD) studies attempted to compute the bcc elastic properties for a small (order of 10²) number of atoms. The mechanism of the bcc stabilization cannot be enabled in such cells and that has led to erroneous results. Here we apply AIMD to compute elastic moduli and sound velocities of the Fe bcc phase for a 2000 Fe atom computational cell, which is a cell of unprecedented size for ab initio calculations of iron. Unlike in previous ab initio calculations, both the longitudinal and the shear sound velocities of the Fe bcc phase closely match the properties of the IC material at P = 360 GPa and T = 6600 K, likely the PT conditions in the IC. The calculated density of the bcc iron at these PT conditions is just 3% higher than the density of the IC material according to the Preliminary Earth Model. This suggests that the widely assumed amount of light elements in the IC may need a reconsideration. The anisotropy of the bcc phase is an exact match to the most recent seismic studies.

Investigations of reaction mixtures RE_x(Au_0.79Si_0.21)_100–x (RE = Y and Gd) yielded the compounds REAu₃Si which adopt a new structure type, referred to as GdAu₃Si structure (tP80, P4₂/mnm, Z = 16, a = 12.8244(6)/12.7702(2) Å, and c = 9.0883(8)/9.0456(2) Å for GdAu₃Si/YAu₃Si, respectively). REAu₃Si was afforded as millimeter-sized faceted crystal specimens from solution growth employing melts with composition RE₁₈(Au_0.79Si_0.21)₈₂. In the GdAu₃Si structure, the Au and Si atoms are strictly ordered and form a framework built of corner-connected, Si-centered, trigonal prismatic units SiAu₆. RE atoms distribute on 3 crystallographically different sites and each attain a 16-atom coordination by 12 Au and 4 Si atoms. These 16-atom polyhedra commonly fill the space of the unit cell. The physical properties of REAu₃Si were investigated by heat capacity, electrical resistivity, and magnetometry techniques and are discussed in the light of theoretical predictions. YAu₃Si exhibits superconductivity around 1 K, whereas GdAu₃Si shows a complex magnetic ordering, likely related to frustrated antiferromagnets exhibiting chiral spin textures. GdAu₃Si-type phases with interesting magnetic and transport properties may exist in an extended range of ternary RE–Au–Si systems, similar to the compositionally adjacent cubic 1/1 approximants RE(Au,Si)_∼6.

The antiferromagnetic transition metal oxyhydride SrVO₂H is distinguished by its stoichiometric composition and an ordered arrangement of H atoms. The tetragonal structure is related to the cubic perovskite and consists of alternating layers of VO₂ and SrH. d² V(III) attains a sixfold coordination by four O and two H atoms. The latter are arranged in a trans fashion, which produces H–V–H chains along the tetragonal axis. Here, we investigate the vibrational properties of SrVO₂H by inelastic neutron scattering and infrared spectroscopy combined with phonon calculations based on density functional theory. The H-based vibrational modes divide into a degenerate bending motion perpendicular to the H–V–H chain direction and a highly dispersed stretching motion along the H–V–H chain direction. The bending motion, with a vibrational frequency of approximately 800 cm⁻¹, is split into two components separated by about 50 cm⁻¹, owing to the doubled unit cell from the antiferromagnetic structure. Interestingly, spin-phonon coupling stiffens the H-based modes by 50−100cm⁻¹ although super-exchange coupling via H is very small. Frequency shifts of the same order of magnitude also occur for V–O modes. It is inferred that SrVO₂H displays the hitherto largest recognized coupling between magnetism and phonons in a material.

The Ce2Fe17 intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering temperature ranging within a hundred Kelvin. The existing theoretical investigations overestimate the experimental total magnetic moment of Ce2Fe17 by 20-40% and predict a ferromagnetic ground state. By means of first-principle electronic structure calculations, we show that the total magnetic moment of Ce2Fe17 can be reproduced within the Local Density Approximation while functionals based on the Generalized Gradient Approximation fail. Atomistic spin dynamics simulations are shown to capture the change in the magnetic state of Ce2Fe17 with temperature, and closely replicate the reported helical structure that appears in some of the experimental investigations.

A new class of rare-earth-free permanent magnets is proposed. The parent compound of this class is Co 3 Mn 2 Ge, and its discovery is the result of first principles theory combined with experimental synthesis and characterisation. The theory is based on a high-throughput/data-mining search among materials listed in the ICSD database. From ab-initio theory of the defect free material it is predicted that the saturation magnetization is 1.71 T, the uniaxial magnetocrystalline anisotropy is 1.44 MJ/m 3 , and the Curie temperature is 700 K. Co 3 Mn 2 Ge samples were then synthesized and characterised with respect to structure and magnetism. The crystal structure was found to be the MgZn 2 -type, with partial disorder of Co and Ge on the crystallographic lattice sites. From magnetization measurements a saturation polarization of 0.86 T at 10 K was detected, together with a uniaxial magnetocrystalline anisotropy constant of 1.18 MJ/m 3 , and the Curie temperature of T C = 359 K. These magnetic properties make Co 3 Mn 2 Ge a very promising material as a rare-earth free permanent magnet, and since we can demonstrate that magnetism depends critically on the amount of disorder of the Co and Ge atoms, a further improvement of the magnetism is possible. We demonstrate here that the class of compounds based on T 3 Mn 2 X (T = Co or alloys between Fe and Ni; X = Ge, Al or Ga) in the MgZn 2 structure type, form a new class of rare-earth free permanent magnets with very promising performance.

LiAlSiO3(OH)2 is a dense hydrous aluminosilicate which is formed from LiAlSiO4 glass in hydrothermal environments at pressures around 5 GPa. The OH groups are part of the octahedral Al and Li coordination. We studied the dehydration behavior of LiAlSiO3(OH)2 by a combination of TEM and multi-temperature PXRD experiments. Dehydration takes place in the temperature interval 350–400 °C. Above 700 °C LiAlSiO3(OH)2 is converted via a transient and possibly still slightly hydrous phase into γ-eucryptite which is a metastable and rarely observed polymorph of LiAlSiO4. Its monoclinic structure is built from corner-sharing LiO4, AlO4 and SiO4 tetrahedra. The ordered framework of AlO4 and SiO4 tetrahedra is topologically equivalent to that of cristobalite.