Article
Crystallography
Raimund Ziegler, Martina Tribus, Clivia Hejny, Gunter Heymann
Summary: The first high-pressure scandium tellurate HP-Sc2TeO6 was successfully synthesized from a low-pressure precursor. It crystallizes in the monoclinic space group P2/c and undergoes a reconstructive transition during synthesis. High-temperature investigations showed a back-transformation of HP-Sc2TeO6 to the normal-pressure form above 973 K.
Article
Chemistry, Physical
Wenhao Liu, Xiaomeng Liu, Xianghe Meng, Chunxiao Li, Mengran Sun, Zheshuai Lin, Jiyong Yao
Summary: The spontaneous crystallization method was used to synthesize two non-centrosymmetric scandium borate crystal materials with wide band gaps and good second harmonic generation (SHG) effects. First-principles calculations revealed that the arrangement of [B5O10](5-) groups and the distortion of ScO6 polyhedra were responsible for the SHG response. The materials may have potential applications in UV nonlinear optical devices.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Inorganic & Nuclear
Bogdan Kotur, Volodymyr Babizhetskyy, Volodymyr Smetana, Chong Zheng, Anja-Verena Mudring
Summary: A new hexagonal structure material, Sc38Co144Si97, was prepared by arc melting and subsequent annealing. Single-crystal X-ray diffraction revealed that it consists of a 2D intergrowth of three different structure types. Quantum chemical calculations were performed to analyze its electronic structure and structure-property relationships.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
B. Kotur, V Babizhetskyy, V Smetana, C. Zheng, A- Mudring
Summary: Sc12Co41.8Si30.2 was prepared from the elements by arc melting under argon and subsequently tempered at 800 degrees C for 350 hours. Single-crystal X-ray diffraction revealed a new hexagonal structure type with substantial positional and occupational disorder. Quantum chemical calculations showed the material features both localized bonding and delocalized bonding.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Lauren M. McRae, Rebecca C. Radomsky, Jacob T. Pawlik, Daniel L. Dru, Jack D. Sundberg, Matthew G. Lanetti, Carrie L. Donley, Kelly L. White, Scott C. Warren
Summary: Electrides are exotic materials where electrons occupy defined lattice sites instead of within atoms. The effect of cation electronegativity on the properties of electrides remains unclear. In this study, we examine trivalent metal carbides with varying electronegativity and successfully synthesize Sc2C, which is identified as a two-dimensional electride. By computational exploration, we find that higher electronegativity of the cation results in increased hybridization between metal and electride orbitals, leading to the formation of a band gap in these materials. Sc2C is the first 2D electride semiconductor, and a design rule proposing cation electronegativity as a driving force for changes in its band structure is proposed.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Hongtao Wang, Haoqin Ma, Bo Duan, Huiyuan Geng, Ling Zhou, Jialiang Li, Xiaolian Zhang, Houjiang Yang, Guodong Li, Pengcheng Zhai
Summary: A high-pressure method was developed for the preparation of high-performance silver sulfide materials with reduced preparation temperature and short time, showing porous structures and Ag vacancy defects that play important roles in optimizing carrier concentration and thermal conductivities.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Govindhasamy Murugadoss, Durai Govindarajan, Irina Zaporotskova, Narthana Kandhasamy, Manavalan Rajesh Kumar, Soorathep Kheawhom
Summary: This study introduces a novel technique for preparing homogeneous Ag NPs and demonstrates their efficient applications in supercapacitors and ultrafast photocatalytic degradation of textile dyes.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Raimund Ziegler, Felix R. S. Purtscher, Thomas S. Hofer, Hubert Huppertz
Summary: Ag2B4O7 is synthesized at high-pressure/high-temperature conditions and crystallizes in the monoclinic space group P2(1)/c with unique crystal structure. It consists of complex anionic borate layers with Ag+ ions and exhibits argentophilic interactions. The compound was analyzed using various techniques including single-crystal and powder diffraction, infrared spectroscopy, and theoretical calculations.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Katerina P. Hilleke, Tiange Bi, Eva Zurek
Summary: At high pressure, the behavior of elements undergoes dramatic changes, leading to altered oxidation numbers, stoichiometries, reactions, and more. Crystal structure prediction tools have successfully been used to explore phase diagrams at high pressure, identifying novel structures in various chemical systems. Experimental advancements, such as diamond anvil cells and dynamic compression techniques, have allowed access to high-pressure regimes. The collaboration of experiment and theory has led to significant breakthroughs, particularly in the realm of high-temperature superconductivity.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Physical
Nikita Rybin, Ilya Chepkasov, Dmitry Y. Novoselov, Vladimir I. Anisimov, Artem R. Oganov
Summary: This study investigates the stable phases of silver fluorides under high pressures using a first-principles variable-composition evolutionary algorithm. The obtained pressure-composition phase diagram differs from previous theoretical results and reveals previously unknown phases. The electronic correlation effects in the Ag-F system are also discussed in detail.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Raquel Chulia-Jordan, David Santamaria-Perez, Julio Pellicer-Porres, Alberto Otero-de-la-Roza, Domingo Martinez-Garcia, Braulio Garcia-Domene, Oscar Gomis, Juan Angel Sans, K. A. Vanaja, A. S. Asha, Catalin Popescu
Summary: This study reveals the high-pressure behavior of AgGaO2, showing a step-wise transformation of Ag coordination from linear to octahedral structures and shedding light on the high-pressure phases of delafossite compounds.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
Xun Cheng, Rui-Ru Zhong, Shang-Fu Yuan, Zong-Jie Guan, Kuan-Guan Liu
Summary: This article describes two superatomic solids and a homologous nanocluster, which exhibit aggregation-state-dependent absorption and fluorescence properties due to enhanced intercluster charge-transfer in the crystalline state.
Article
Chemistry, Physical
Christian Haensel, Baltej Singh, David Kiwic, Pieremanuele Canepa, Dipan Kundu
Summary: The study explores the electro-chemo-mechanical behavior of Li-In and Li-Sn alloys in sulfide electrolyte-based SSBs. Intermetallic electrodes show impressive stability and nearly perfect interfacial contact during Li insertion/deinsertion. The variation in Li migration barrier with composition and its effect on Li cycling overpotential are revealed through computational and electrochemical studies.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Birgit Fuchs, Dirk Johrendt, Lkhamsuren Bayarjargal, Hubert Huppertz
Summary: CrB4O6N crystallizes in a non-centrosymmetric space group and is the first high-pressure oxonitridoborate. It consists of starlike-shaped entities of four BO3N tetrahedra connected via one common nitrogen atom, and contains a tetrahedral building unit in contrast to other oxonitridoborates.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Zhikang Yuan, Wentao Hu, Dongli Yu
Summary: NaB13C2 is a new boron-rich boride carbide synthesized from sodium, exhibiting a reddish black metallic luster and a regular hexagonal prism shape under high temperature and pressure. It crystallizes into an orthorhombic structure and shows a wide band gap semiconductor characteristic.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
