- |||||||||| TAK-759 / Takeda
Journal: Phase Equilibria and Thermoelectric Properties in the Pb-Ga-Te System in the Vicinity of the PbGaTe Phase. (Pubmed Central) - Feb 3, 2021
Powder X-ray diffraction of annealed samples confirmed that below 658 K, the trigonal modification of PbGaTe exists (space groups P321 or P321) and above 693 K, the rhombohedral one (space group R32)...Thus, the ZT parameter for this composition was improved up to ∼0.043 at 773 K, which is almost 4 times higher than that of the stoichiometric specimen. This work shows that the knowledge of phase equilibria and crystal chemistry plays a key role in improving the energy conversion efficiency for new functional TE materials.
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Journal: A 'mixed' dielectric response in langasite BaNbFeSiO. (Pubmed Central) - Dec 17, 2020
In situ X-ray diffraction with temperature (330-873 K) and subsequent Rietveld refinement shows that Fe-langasite crystallizes in a single phase P321 structure, in the measured temperature range...The dielectric relaxation studies in combination with Seebeck measurements (300-573 K) reveal that the colossal dielectric permittivity and deviation from the UDR are predominantly due to the hopping polarization of positively charged species in a distributed potential. It is suggested that this model may be applicable to understand the conductivity mechanism in a broad range of complex materials.
- |||||||||| TAK-759 / Takeda
Journal: Crystal structure and structural phase transition in bismuth-containing HoFe(BO) in the temperature range 11-500 K. (Pubmed Central) - Aug 26, 2020
In the low-temperature (LT) phase below T the (HoBi)Fe(BO) crystal symmetry is trigonal, of space group P321, whereas at high temperature (HT) above 365 K the symmetry increases to space group R32...The Mössbauer spectra do not distinguish two structurally different Fe1 and Fe2 positions in the LT phase. The characteristic temperatures of cation thermal vibrations were calculated using X-ray diffraction and Mössbauer data.
- |||||||||| TAK-759 / Takeda
Journal: MnSnTeO: A Chiral Antiferromagnet Prepared by a Two-Step Topotactic Transformation. (Pubmed Central) - Jan 9, 2020
MnSnTeO is isostructural with MnSbO (space group P321) and does not show any structural transition between 3 and 300 K. The magnetic susceptibility and specific heat exhibit an antiferromagnetic ordering at T ≈ 9.8 K, which is confirmed by low-temperature neutron data...Ab initio DFT calculations demonstrate that the strongest exchange coupling occurs between planes along diagonals. All exchange parameters are antiferromagnetic and reveal moderate frustration.
- |||||||||| TAK-759 / Takeda
Journal: Chern and Z topological insulating phases in perovskite-derived 4d and 5d oxide buckled honeycomb lattices. (Pubmed Central) - Nov 24, 2019
The metastable ferromagnetic phases of LaTcO and LaPtO with preserved P321 symmetry emerge as Chern insulators (CI) with C = 2 and 1 and band gaps of 41 and 38 meV at the lateral lattice constant of LaAlO, respectively...Additionally, non-magnetic systems with X = Mo and W are identified as potential candidates for Z topological insulators at a with band gaps of 26 and 60 meV, respectively. The computed edge states and Z invariants underpin the non-trivial topological properties.
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Journal: High-pressure synthesis and crystal structure of SrGaAs. (Pubmed Central) - Nov 14, 2019
The com-pound crystallizes in a new structure type (P321, Z = 3) as a three-dimensional (3D) framework of corner-sharing SrAs quadratic anti-prisms with strontium situated on a twofold rotation axis (Wyckoff position 3b). This arrangement is surrounded by a 3D framework which can be described as alternately stacked layers of either condensed GaAs tetra-hedra or honeycomb-like layers built up from distorted ethane-like GaAs units com-prising Ga-Ga bonds.
- |||||||||| TAK-759 / Takeda
Journal: Structural characterization of an acetolactate decarboxylase from Klebsiella pneumoniae. (Pubmed Central) - Oct 10, 2019
KpALDC crystallizes in space group P321 with one monomer per asymmetric unit...A complex structure with ethane-1,2-diol shows a unusual mode of binding, whereby the ligand does not coordinate the Zn ion. MicroScale Thermophoresis analysis shows that KpALDC binds Zn ions, but no binding of Mg, Ca and Mn ions was detected.
- |||||||||| TAK-759 / Takeda
Journal: Analysis of solvent-accessible voids and proton-coupled electron transfer of 2,6-bis(1H-imidazol-2-yl)pyridine and its hydrochloride. (Pubmed Central) - Oct 8, 2019
Compound I crystallizes in the high-symmetry trigonal space group P321 with an atypical formation of solvent-accessible voids, as a consequence of the 3 screw axis in the crystallographic c-axis direction, which are probably occupied by uncharacterized disordered solvent molecules...The acid-base equilibria of Hdimpy were studied by potentiometric and spectrophotometric titrations, and the results suggest the formation of Hdimpy (pK = 5.40) and Hdimpy (pK = 3.98), with the electrochemical behaviour of these species showing two consecutive irreversible proton-coupled electron-transfer reactions. Density functional theory (DFT) calculations corroborate the interpretation of the experimental results and support the assignment of the electrochemical behaviour.
- |||||||||| donepezil / generics
Journal: A new crystal form of human acetylcholinesterase for exploratory room-temperature crystallography studies. (Pubmed Central) - Aug 21, 2019
Their new low temperature P3 space group structures appear similar to those previously obtained in the different P321 unit cell. Successful solution of the new room temperature 3.2 Å resolution structure of BW284c51*hAChE complex from large P3 crystals enables us to proceed with studying room temperature structures of lower affinity complexes, such as oxime reactivators bound to hAChE, where temperature related conformational diversity could be expected in both oxime and hAChE, which could lead to better informed structure-based design under closer-to-physiological temperature conditions.
- |||||||||| TAK-759 / Takeda
Journal: New Members of SHG Active Dugganite Family, ABCDO (A = Ba, Pb; B = Te, Sb; C = Al, Ga, Fe, Zn; D = Si, Ge, P, V): Synthesis, Structure, and Materials Properties. (Pubmed Central) - Jun 30, 2019
...PXRD and Rietveld refinement studies indicate that the compounds are stabilized in P321 space group (no...Thus, substitution of Co and Fe together tunes the blue color of the cobalt compound to blue-green color arising from metal-to-metal charge transfer (MMCT) of Fe and Co ions. The tetrahedrally coordinated Ni in the Dugganite imparts a magenta color.
- |||||||||| TAK-759 / Takeda
Journal: Characteristic features of polytypism in compounds with the LaWO-type structure. (Pubmed Central) - Jun 6, 2019
...The structures of phases I and II were solved in the symmetry groups P-62c and P321, respectively, based on the X-ray data for crystals I and II, with predominant content of the first and second phase...Disordering is more expressed in phase II, which in return contains rather more W and O per atom of La. The refined chemical compositions are LaWO for I and LaWO for II.
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