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1. Global Minimum Search and Bonding Analysis of Tl ₂ H _x and Tl ₃ H _y (x=0–6; y=0–5) Series

   https://doi.org/10.1002/cphc.202300332  

   Pozdeev, Anton_S; Rublev, Pavel; Boldyrev, Alexander_I; Rao, Yi (July 2023, ChemPhysChem)

   Abstract A remarkable distinction between boron and carbon hydrides lies in their extremely different bonding patterns and chemical reactivity, resulting in diverse areas of application. Particularly, carbon, characterized by classical two‐center – two‐electron bonds, gives rise to organic chemistry. In contrast, boron forms numerous exotic and non‐intuitive compounds collectively called non‐classical structures. It is reasonable to anticipate that other elements of Group 13 exhibit their own unusual bonding patterns; however, our knowledge of the hydride chemistry for other elements in Group 13 is much more limited, especially for the heaviest stable element, thallium. In this work, we performed a conformational analysis of Tl₂H_xand Tl₃H_y(x=0–6, y=0–5) series via Coalescence Kick global minimum search algorithm, DFT, andab initioquantum chemistry methods; we investigated the bonding pattern using the AdNDP algorithm, thermodynamic stability, and stability toward electron detachment. All found global minimum structures are classified as non‐classical structures featuring at least one multi‐center bond. 

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2. The benefit of Ca in improving pinning of BaZrO ₃ -Y ₂ O ₃ doubly-doped YBa ₂ Cu ₃ O _7-x /Ca _0.3 Y _0.7 Ba ₂ Cu ₃ O _7-x multilayer nanocomposite films

   https://doi.org/10.1088/2053-1591/acc7e3  

   Panth, Mohan; Ogunjimi, Victor; Sebastian, Mary Ann; Gautam, Bibek; Haugan, Timothy; Wu, Judy (April 2023, Materials Research Express)

   Abstract This work examines the pinning enhancement in BaZrO 3 (BZO) +Y 2 O 3 doubly-doped (DD) YBa 2 Cu 3 O 7 (YBCO) nanocomposite multilayer (DD-ML) films. The film consists of two 10 nm thin Ca 0.3 Y 0.7 Ba 2 Cu 3 O 7-x (CaY-123) spacers stacking alternatively with three BZO + Y 2 O 3 /YBCO layers of 50 nm each in thickness that contain 3 vol% of Y 2 O 3 and BZO doping in the range of 2–6 vol%. Enhanced magnetic vortex pinning and improved pinning isotropy with respect to the orientation of magnetic field (B) have been achieved in the DD-ML samples at lower BZO doping as compared to that in the single-layer counterparts (DD-SL) without the CaY-123 spacers. For example, the pinning force density ( F p ) of ∼58 GNm −3 in 2 vol.% of DD-ML film is ∼110% higher than in 2 vol% of DD-SL at 65 K and B // c -axis, which is attributed to the improved pinning efficiency by c -axis aligned BZO nanorods through diffusion of Calcium (Ca) along the tensile-strained channels at BZO nanorods/YBCO interface for improvement of the interface microstructure and hence pinning efficiency of BZO nanorods. An additional benefit is in the considerably improved J c ( θ ) and reduced J c anisotropy in the former over the entire range of the B orientations. However, at higher BZO doping, the BZO nanorods become segmented and misoriented, which may change the Ca diffusion pathways and reduce the benefit of Ca in improving the pinning efficiency of BZO nanorods. 

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3. Experimental and computational investigations of TiIrB: a new ternary boride with Ti _1+x Rh _2−x+y Ir _3−y B ₃ -type structure

   https://doi.org/10.1515/znb-2021-0121  

   Scheifers, Jan P.; Gibson, Kate A.; Fokwa, Boniface P. (October 2021, Zeitschrift für Naturforschung B)

   Abstract A new ternary phase, TiIrB, was synthesized by arc-melting of the elements and characterized by powder X-ray diffraction. The compound crystallizes in the orthorhombic Ti 1+ x Rh 2− x + y Ir 3− y B 3 structure type, space group Pbam (no. 55) with the lattice parameters a  = 8.655(2), b  = 15.020(2), and c  = 3.2271(4) Å. Density Functional Theory (DFT) calculations were carried out to understand the electronic structure, including a Bader charge analysis. The charge distribution of TiIrB in the Ti 1+ x Rh 2− x + y Ir 3− y B 3 -type phase has been evaluated for the first time, and the results indicate that more electron density is transferred to the boron atoms in the zigzag B 4 units than to isolated boron atoms. 

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4. Crystal Growth and Physical Properties of Hybrid CoSn–YCo ₆ Ge ₆ Structure Type Ln _x Co ₃ (Ge _1–y Sn _y ) ₃ (Ln = Y, Gd)

   https://doi.org/10.1021/acs.inorgchem.3c02172  

   Bravo, Moisés; McCandless, Gregory T.; Baumbach, Ryan E.; Wang, Yaojia; Ali, Mazhar N.; Chan, Julia Y. (November 2023, Inorganic Chemistry)
5. Electronic stabilization by occupational disorder in the ternary bismuthide Li _3–x–y In _x Bi ( x  ≃ 0.14, y  ≃ 0.29)

   https://doi.org/10.1107/S2053229620006439  

   Ovchinnikov, Alexander; Bobev, Svilen (June 2020, Acta Crystallographica Section C Structural Chemistry)

   null (Ed.)

   A ternary derivative of Li 3 Bi with the composition Li 3– x – y In x Bi ( x  ≃ 0.14, y  ≃ 0.29) was produced by a mixed In+Bi flux approach. The crystal structure adopts the space group Fd \overline{3} m (No. 227), with a = 13.337 (4) Å, and can be viewed as a 2 × 2 × 2 superstructure of the parent Li 3 Bi phase, resulting from a partial ordering of Li and In in the tetrahedral voids of the Bi fcc packing. In addition to the Li/In substitutional disorder, partial occupation of some Li sites is observed. The Li deficiency develops to reduce the total electron count in the system, counteracting thereby the electron doping introduced by the In substitution. First-principles calculations confirm the electronic rationale of the observed disorder. 

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