Wet-Environment-Induced Structural Alterations in Single- and Polycrystalline LLZTO Solid Electrolytes Studied by Diffraction Techniques.

LiLaZrO (LLZO) is one of the potential candidates for Li metal-based solid-state batteries owing to its high Li conductivity (≈10 S cm) at room temperature and large electrochemical stability window. However, LLZO undergoes protonation under the influence of moisture-forming LiCO layers, thereby affecting its structural and transport properties. Therefore, a detailed understanding on the impact of the exchange of H on Li sites on structural alteration and kinetics under the influence of wet environments is of great importance.

Neutron scattering study of commensurate magnetic ordering in single crystal CeSb.

Temperature and field-dependent magnetization(, ) measurements and neutron scattering study of a single crystal CeSbare presented. Several anomalies in magnetization curves have been confirmed, i.e.

Combined X-ray and neutron single-crystal diffraction in diamond anvil cells.

It is shown that it is possible to perform combined X-ray and neutron single-crystal studies in the same diamond anvil cell (DAC). A modified Merrill-Bassett DAC equipped with an inflatable membrane filled with He gas has been developed. It can be used on laboratory X-ray and synchrotron diffractometers as well as on neutron instruments.

Proton disorder in a short intramolecular hydrogen bond investigated by single-crystal neutron diffraction at 2.5 and 170 K.

The substituted acetylacetone 3-[2-(pyridin-4-yl)ethyl]pentane-2,4-dione, CHNO, (1), with an ethylene bridge between the acetylacetone moiety and the heteroaromatic ring, represents an attractive linker for mixed-metal coordination polymers. In the crystal, (1) adopts an antiperiplanar conformation with respect to the C-C bond in the central ethylene group and almost coplanar acetylacetone and pyridyl groups. The ditopic molecule exists as the enol tautomer, with proton disorder in the short intramolecular hydrogen bond.

Crystal Structure of Magnetoelectric BaMnGeO at Room and Low Temperatures by Neutron Diffraction.

For a symmetry-consistent theoretical description of the ferroelectric phase of BaMnGeO melilite compound, a precise knowledge of its crystal structure is a prerequisite. Here we report results of single-crystal neutron diffraction experiments on BaMnGeO at room (300 K) and low (10 K) temperatures. The structural model based on the tetragonal space group P4̅2 m describes the BaMnGeO symmetry both at room and low temperatures.

(Nd/Pr)NiO: Reaction Intermediates and Redox Behavior Explored by in Situ Neutron Powder Diffraction during Electrochemical Oxygen Intercalation.

Oxygen intercalation/deintercalation in PrNiO and NdNiO was followed by in situ neutron powder diffraction during electrochemical oxidation/reduction, in a dedicated reaction cell at room temperature. For both systems three phases, all showing the same line width, were identified. The starting phases PrNiO and NdNiO, considered with an average orthorhombic Fmmm symmetry, although both show a slight monoclinic distortion, get reduced in a two-phase reaction step to tetragonal intermediate phases with 0.

Interstitial Oxide Ion Distribution and Transport Mechanism in Aluminum-Doped Neodymium Silicate Apatite Electrolytes.

Rare earth silicate apatites are one-dimensional channel structures that show potential as electrolytes for solid oxide fuel cells (SOFC) due to their high ionic conductivity at intermediate temperatures (500-700 °C). This advantageous property can be attributed to the presence of both interstitial oxygen and cation vacancies, that create diffusion paths which computational studies suggest are less tortuous and have lower activation energies for migration than in stoichiometric compounds. In this work, neutron diffraction of Nd(28+x)/3AlxSi6-xO26 (0 ≤ x ≤ 1.

The low-temperature crystal structure of the multiferroic melilite Ca2CoSi2O7.

In the antiferromagnetic ground state, below TN ≃ 5.7 K, Ca2CoSi2O7 exhibits strong magnetoelectric coupling. For a symmetry-consistent theoretical description of this multiferroic phase, precise knowledge of its crystal structure is a prerequisite.

Proton ordering in (NH4)3H(SO4)2 at low-temperature phase transitions.

Single-crystal neutron diffraction was used to investigate the H-atom disorder in triammonium hydrogen disulfate (TAHS), (NH4)3H(SO4)2, below room temperature. Crystal structure analysis of the monoclinic phase III shows an increase of proton ordering with decreasing temperature in the (SO4)H(SO4) dimer. Moreover, the NH4(+) groups on a general position begin ordering in this phase.

The whole range of hydrogen bonds in one crystal structure: neutron diffraction and charge-density studies of N,N-dimethylbiguanidinium bis(hydrogensquarate).

N,N-Dimethylbiguanidinium bis(hydrogensquarate) features an impressive range of hydrogen bonds within the same crystal structure: neighbouring anions aggregate to a dianionic pair through two strong O-H···O interactions; one of these can be classified among the shortest hydrogen bonds ever studied. Cations and anions in this organic salt further interact via conventional N-H···O and nonclassical C-H···O contacts to an extended structure. As all these interactions occur in the same sample, the title compound is particularly suitable to monitor even subtle trends in hydrogen bonds.

Disorder of (NH4)3H(SO4)2 in the high-temperature phase I.

The highly disordered crystal structure of triammonium hydrogen disulfate, (NH(4))(3)H(SO(4))(2), in the high-temperature phase I was studied using single-crystal neutron diffraction. It is known that the O atom involved in hydrogen bonding between neighbouring SO(4) tetrahedra is disordered and takes a split-atom position, building a two-dimensional hydrogen-bond network in the (001) plane. The H atoms in these SO(4)-H-SO(4) hydrogen bonds are disordered and hence refined with a split-atom model.

Structural behaviour of synthetic Co2SiO4 at low temperatures.

Synthetic Co2SiO4 has an olivine structure with isolated SiO4 groups (space group Pnma) and shows magnetic ordering below 50 K. Single-crystal neutron diffraction was applied to determine precise crystal structure parameters at low temperatures. No structural phase transition was revealed in the temperature range 2.