Experimental and Theoretical Insights into the Structure of Tellurium Chloride Glasses
| Autor: | A. Lecomte, David Le Coq, Laurent Le Pollès, Shinji Kohara, Lila Bouëssel du Bourg, Eugene Bychkov, Chris J. Benmore, Eric Furet |
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| Přispěvatelé: | Institut des Sciences Chimiques de Rennes (ISCR), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Argonne National Laboratory [Lemont] (ANL), Laboratoire de Physico-Chimie de l'Atmosphère (LPCA), Université du Littoral Côte d'Opale (ULCO)-Centre National de la Recherche Scientifique (CNRS), DE-AC02-06CH1135, DOE, U.S. Department of Energy, JAERI, Japan Atomic Energy Research Institute, 2011B1565, BES, Basic Energy Sciences, ANL, Argonne National Laboratory, Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Bridging (networking)
Chemistry Ionic bonding Binary number [CHIM.MATE]Chemical Sciences/Material chemistry [CHIM.INOR]Chemical Sciences/Inorganic chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences Inorganic Chemistry Chalcogen Molecular dynamics Covalent bond Chemical physics 0103 physical sciences Neutron Physical and Theoretical Chemistry 010306 general physics Reciprocal |
| Zdroj: | Inorganic Chemistry Inorganic Chemistry, American Chemical Society, 2018, 57 (5), pp.2517-2528. ⟨10.1021/acs.inorgchem.7b02868⟩ Inorganic Chemistry, 2018, 57 (5), pp.2517-2528. ⟨10.1021/acs.inorgchem.7b02868⟩ |
| ISSN: | 0020-1669 1520-510X |
| DOI: | 10.1021/acs.inorgchem.7b02868⟩ |
| Popis: | International audience; The structure of the binary chalcohalide glasses TeCl (0.35 ≤ x ≤ 0.65) is considered by combining experimental and theoretical results. The structural network properties are influenced by a competition between ionic and covalent bonding in such glasses. At first, a focus is placed on the detailed information available by using the complementary high-energy X-ray and the neutron diffractions in both the reciprocal and real spaces. The main characteristic suggested by the structure factors S( Q) concerns the presence of three length scales in the intermediate range order. The total correlation function T( r) lets us also suppose that the structure of these glasses is more complicated than Te-chain fragments with terminal Cl as demonstrated in crystalline TeCl. Molecular dynamics simulations were subsequently performed on TeCl and TeCl, and coupled with the experimental data, a highly reticulated network of chalcogen atoms, with a fair amount of chlorine atoms bonded in a bridging mode, is proposed. The simulations clearly lead to a glass description that differs markedly from the simple structural model based on only Te atom chains and terminal Cl atoms. Solid-state NMR experiments and NMR parameters calculations allowed validation of the presence of Te highly coordinated with chlorine in these glasses. |
| Databáze: | OpenAIRE |
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