Short-Range Disorder in TeO2 Melt and Glass

Alderman, O. L. G.; Benmore, C. J.; Feller, S.; Kamitsos, E. I.; Simandiras, E. D.; Liakos, D. G.; Jesuit, M.; Boyd, M.; Packard, M.; Weber, R.

doi:10.1021/acs.jpclett.9b03231

Short-Range Disorder in TeO₂ Melt and Glass

Journal Article · Mon Dec 23 00:00:00 EST 2019 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.9b03231· OSTI ID:1591765

^[1]; Benmore, C. J. ^[2]; Feller, S. ^[3]; ^[4]; Simandiras, E. D. ^[4]; ^[5]; Jesuit, M. ^[3]; Boyd, M. ^[3]; Packard, M. ^[3]; Weber, R. ^[6]

Materials Development, Inc., Arlington Heights, IL (United States); Rutherford Appleton Lab., Oxon (United Kingdom)
Argonne National Lab. (ANL), Argonne, IL (United States)
Coe College, Cedar Rapids, IA (United States)
National Hellenic Research Foundation, Athens (Greece)
Max-Planck-Inst. für Kohlenforschung, Mülheim an der Ruhr (Germany)
Materials Development, Inc., Arlington Heights, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

High-resolution X-ray pair distribution functions for molten and glassy TeO₂ reveal coordination numbers n_TeO ≈ 4. However, distinct from the known α-, β-, and γ-TeO₂ polymorphs, there is considerable short-range disorder such that no clear cutoff distance between bonded and nonbonded interactions exists. We suggest that this is similar to disorder in δ-TeO₂ and arises from a broad distribution of asymmetric Te–O–Te bridges, something that we observe becomes increasingly asymmetric with increasing liquid temperature. Such behavior is qualitatively consistent with existing interpretations of Raman scattering spectra, and equivalent to temperature-induced coordination number reduction, for sufficiently large cutoff radii. Therefore, TeO₂ contains a distribution of local environments that are, furthermore, temperature dependent, making it distinct from the canonical single-oxide glass formers. Furthermore, our results are in good agreement with high-level ab initio cluster calculations.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division

Grant/Contract Number:: AC02-06CH11357; SC0018601

OSTI ID:: 1591765

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 2 Vol. 11; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (26)

A Novel Molten Oxide Fuel Cell Concept Belousov, V. V.; Fedorov, S. V. Fuel Cells, Vol. 16, Issue 3 https://doi.org/10.1002/fuce.201600031	journal	April 2016
Glass Structure and Optical Nonlinearities in Thallium(I) Tellurium(IV) Oxide Glasses Jeansannetas, B.; Blanchandin, S.; Thomas, P. Journal of Solid State Chemistry, Vol. 146, Issue 2 https://doi.org/10.1006/jssc.1999.8355	journal	September 1999
X-ray studies on the thermal expansion of tellurium dioxide Krishna Rao, K. V.; Iyengar, Leela Journal of Materials Science, Vol. 7, Issue 3 https://doi.org/10.1007/BF00555630	journal	March 1972
Dynamics and structure of TeO 2 polymorphs: model treatment of paratellurite and tellurite; Raman scattering evidence for new γ- and δ-phases Mirgorodsky, A. P.; Merle-Méjean, T.; Champarnaud, J. -C. Journal of Physics and Chemistry of Solids, Vol. 61, Issue 4 https://doi.org/10.1016/S0022-3697(99)00263-2	journal	April 2000
The structure of densified As2O3 glasses Mei, Q.; Hart, R. T.; Benmore, C. J. Journal of Non-Crystalline Solids, Vol. 353, Issue 18-21 https://doi.org/10.1016/j.jnoncrysol.2007.01.044	journal	June 2007
Alkali environments in tellurite glasses Barney, Emma R.; Hannon, Alex C.; Holland, Diane Journal of Non-Crystalline Solids, Vol. 414 https://doi.org/10.1016/j.jnoncrysol.2015.01.023	journal	April 2015
Bonding and structure in network glasses Hannon, Alex C. Journal of Non-Crystalline Solids, Vol. 451 https://doi.org/10.1016/j.jnoncrysol.2016.04.035	journal	November 2016
Synthesis, thermal and structural properties of pure TeO2 glass and zinc-tellurite glasses Tagiara, N. S.; Palles, D.; Simandiras, E. D. Journal of Non-Crystalline Solids, Vol. 457 https://doi.org/10.1016/j.jnoncrysol.2016.11.033	journal	February 2017
Structure of TeO2 glass: Results from 2D 125Te NMR spectroscopy Marple, Maxwell A. T.; Jesuit, Martha; Hung, Ivan Journal of Non-Crystalline Solids, Vol. 513 https://doi.org/10.1016/j.jnoncrysol.2019.03.019	journal	June 2019
The reduction of tellurium in binary glasses in the system TeO 2 -Sb 2 O 3 Machado, Tamires M.; Silva, Mauricio A. P. Materials Chemistry and Physics, Vol. 201 https://doi.org/10.1016/j.matchemphys.2017.08.031	journal	November 2017
TeO2 liquid phase: Viscosity measurements and evaluation of the thermal conductivity from crystal growth experiments Veber, P.; Mangin, J. Materials Research Bulletin, Vol. 43, Issue 11 https://doi.org/10.1016/j.materresbull.2007.11.018	journal	November 2008
Next-Generation Electrochemical Energy Materials for Intermediate Temperature Molten Oxide Fuel Cells and Ion Transport Molten Oxide Membranes Belousov, Valery V. Accounts of Chemical Research, Vol. 50, Issue 2 https://doi.org/10.1021/acs.accounts.6b00473	journal	January 2017
Continuous Structural Transition in Glass-Forming Molten Titanate BaTi ₂ O ₅ Alderman, O. L. G.; Benmore, C. J.; Tamalonis, A. The Journal of Physical Chemistry C, Vol. 120, Issue 47 https://doi.org/10.1021/acs.jpcc.6b08248	journal	November 2016
Short-Range Structure of TeO ₂ Glass Garaga, Mounesha N.; Werner-Zwanziger, U.; Zwanziger, J. W. The Journal of Physical Chemistry C, Vol. 121, Issue 50 https://doi.org/10.1021/acs.jpcc.7b08978	journal	December 2017
The Atomic Arrangement in Glass Zachariasen, W. H. Journal of the American Chemical Society, Vol. 54, Issue 10 https://doi.org/10.1021/ja01349a006	journal	October 1932
Terminal Oxygens in Amorphous TeO ₂ Barney, Emma R.; Hannon, Alex C.; Holland, Diane The Journal of Physical Chemistry Letters, Vol. 4, Issue 14 https://doi.org/10.1021/jz4010637	journal	June 2013
Atomistic simulations of TeO ₂ -based glasses: interatomic potentials and molecular dynamics Gulenko, Anastasia; Masson, Olivier; Berghout, Abid Phys. Chem. Chem. Phys., Vol. 16, Issue 27 https://doi.org/10.1039/C4CP01273A	journal	January 2014
Laser hearth melt processing of ceramic materials Richard Weber, J. K.; Felten, J. J.; Nordine, Paul C. Review of Scientific Instruments, Vol. 67, Issue 2 https://doi.org/10.1063/1.1146631	journal	February 1996
Structure of alkali tellurite glasses from neutron diffraction and molecular orbital calculations Niida, Haruki; Uchino, Takashi; Jin, Jisun The Journal of Chemical Physics, Vol. 114, Issue 1 https://doi.org/10.1063/1.1328417	journal	January 2001
Glass-forming ability of TeO ₂ and temperature induced changes on the structure of the glassy, supercooled, and molten states Kalampounias, A. G.; Tsilomelekis, G.; Boghosian, S. The Journal of Chemical Physics, Vol. 142, Issue 15 https://doi.org/10.1063/1.4917536	journal	April 2015
High Nonlinear Optical Properties in TeO ₂ -Based Materials: Localized Hyperpolarisability Approach Noguera, Olivier; Suehara, Shigeru Ferroelectrics, Vol. 347, Issue 1 https://doi.org/10.1080/00150190601187542	journal	March 2007
Liquid B ₂ O ₃ up to 1700 K: x-ray diffraction and boroxol ring dissolution Alderman, O. L. G.; Ferlat, G.; Baroni, A. Journal of Physics: Condensed Matter, Vol. 27, Issue 45 https://doi.org/10.1088/0953-8984/27/45/455104	journal	October 2015
TeO 2 glass properties from first principles Pietrucci, F.; Caravati, S.; Bernasconi, M. Physical Review B, Vol. 78, Issue 6 https://doi.org/10.1103/PhysRevB.78.064203	journal	August 2008
Bond-valence parameters for solids Brese, N. E.; O'Keeffe, M. Acta Crystallographica Section B Structural Science, Vol. 47, Issue 2 https://doi.org/10.1107/S0108768190011041	journal	April 1991
Redetermination of the γ -form of tellurium dioxide Weil, Matthias IUCrData, Vol. 2, Issue 12 https://doi.org/10.1107/S2414314617017576	journal	December 2017
Borate melt structure: Temperature‐dependent B–O bond lengths and coordination numbers from high‐energy X‐ray diffraction Alderman, Oliver L. G.; Benmore, Chris J.; Lin, Alex Journal of the American Ceramic Society, Vol. 101, Issue 8 https://doi.org/10.1111/jace.15529	journal	March 2018

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