Related papers: On the crystal structure of lithium peroxide, Li2O…
CsO2 is a member of the family of alkali superoxides (formula AO2 with A= Na, K, Rb and Cs) that exhibit magnetic behavior arising from open $p$-shell electrons residing on O2- molecules. We use neutron diffraction to solve the crystal and…
Tantalum pentoxide (Ta2O5) is a wide-gap semiconductor which has important technological applications. Despite the enormous efforts from both experimental and theoretical studies, the ground state crystal structure of Ta2O5 is not yet…
We present a temperature dependent single crystal x-ray diffraction study of twinned orthorhombic perovskites La1-xCaxMnO3, for x=0.16 and x=0.25. These data show the evolution of the crystal structure from the ferromagnetic insulating…
Germanium dioxide ($GeO_2$) is a chemical analogue of $SiO_2$. Furthermore, it is also to some extent a structural analogue, as the low and high-pressure short-range order (tetrahedral and octahedral) is the same. However, a number of…
Solid solutions of SiO2 and B2O3 in Li2O 2SiO2 are synthesized and characterized for the first time. Their structure and crystallization mechanisms are investigated employing a combination of simulations at the density functional theory…
ABO3 oxides with the perovskite-related structures are attracting significant interest due to their promising physical and chemical properties for many applications requiring tunable chemistry, including fuel cells, catalysis, and…
Neutron diffraction was used to determine the crystal structure and magnetic ordering pattern of a La2CuO4 single crystal, with and without applied magnetic field. A previously unreported, subtle monoclinic distortion of the crystal…
The concept of space group has long served as the fundamental framework to describe the physical properties of crystalline materials, from electronic bands to photonic dispersions. The recent progress of spatiotemporal control, such as…
2H MoS2 has been intensively studied because of layer-dependent electronic structures and novel physical properties. Though the metastable 1T MoS2 with the [MoS6] octahedron was observed from the microscopic area, the true crystal structure…
The dynamical stability of three-dimensional (3D) Lennard-Jones (LJ) crystals has been studied for many years. The face-centered-cubic and hexagonal close packed structures are dynamically stable, while the body-centered cubic structure is…
We investigate the subgroup structure of the hyperoctahedral group in six dimensions. In particular, we study the subgroups isomorphic to the icosahedral group. We classify the orthogonal crystallographic representations of the icosahedral…
We have used first-principles density-functional-theory methods with a random-structure-searching technique to determine the structure of the previously unidentified post-cotunnite phase of TeO2. Our calculations indicate a transition from…
Using a materials genome approach on the basis of the density functional theory, we have formulated a new class of inorganic electrolytes for fast diffusion of Li+ ions, through fine-tuning of lattice chemistry of anti-perovskite…
As a part of a study on the variation in the 7Li/6Li ratio, high signal to noise, high resolution spectroscopy of Li I (6708 Angstroms) and K I (4044 Angstroms) were obtained toward zeta and o Per. The lithium isotope shift is approximately…
We employ high-resolution total neutron scattering in conjunction with reverse Monte Carlo simulations to examine, in a detailed and unbiased manner, the crystal structure of the vacancy-ordered oxide pyrochlore Pb2Ru2O6.5 in light of its…
Rotation-reversal symmetry was recently introduced to generalize the symmetry classification of rigid static rotations in crystals such as tilted octahedra in perovskite structures and tilted tetrahedral in silica structures. This operation…
X-ray diffraction studies showed that the structure of (Sr$_{1-x}$Pr$_x$)TiO$_3$ solid solutions at 300 K changes from the cubic $Pm3m$ to the tetragonal $I4/mcm$ with increasing $x$. The analysis of XANES and EXAFS spectra of the solid…
Lie bialgebra structures on $e(2)$ are classified. For two Lie bialgebra structures which are not coboundaries (i.e. which are not determined by a classical $r$-matrix) we solve the cocycle condition, find the Lie-Poisson brackets and…
All quantum group structures on the group GL(2) are classified. It is shown that there are only two such structures, the well known quantum groups GL$_{qp}$(2) and GL$_{hh'}$(2).
Crystal chemistry of M(BH4)n, where M is a 2nd-4th period element, is reviewed. It is shown that except certain cases, the BH4 group has a nearly ideal tetrahedral geometry. Corrections of the experimentally determined H-positions,…