Crystallization of A 3 Ln(BO 3 ) 2 (A = Na, K; Ln = Lanthanide) from a Boric Acid Containing Hydroxide Melt: Synthesis and Investigation of Lanthanide Borates as Potential Nuclear Waste Forms

Hines, Adrian T.; Morrison, Gregory; Tisdale, Hunter B.; Smith, Mark D.; Besmann, Theodore M.; Mofrad, Amir; Aziziha, Mina; Booth, Ronald E.; Sun, Kai; Was, Gary S.; zur Loye, Hans-Conrad

doi:10.1021/acs.inorgchem.2c01301

Title: Crystallization of A ₃ Ln(BO ₃ ) ₂ (A = Na, K; Ln = Lanthanide) from a Boric Acid Containing Hydroxide Melt: Synthesis and Investigation of Lanthanide Borates as Potential Nuclear Waste Forms

Journal Article · 11 July 2022 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.2c01301· OSTI ID:1977891

Hines, Adrian T. ^[1];

^[1]; Tisdale, Hunter B. ^[1]; Smith, Mark D. ^[2]; Besmann, Theodore M. ^[3]; Mofrad, Amir ^[3];

^[3];

^[4]; Was, Gary S. ^[5];

^[1]

Center for Hierarchical Waste Form Materials, Columbia, South Carolina 29208, United States; Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, United States
Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, United States
Center for Hierarchical Waste Form Materials, Columbia, South Carolina 29208, United States; Department of Mechanical Engineering, University of South Carolina, Columbia, South Carolina 29208, United States
Center for Hierarchical Waste Form Materials, Columbia, South Carolina 29208, United States; Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109, United States
Center for Hierarchical Waste Form Materials, Columbia, South Carolina 29208, United States; Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, Michigan 48109, United States

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Research Organization:: Univ. of South Carolina, Columbia, SC (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0016574

OSTI ID:: 1977891

Journal Information:: Inorganic Chemistry, Vol. 61, Issue 29; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (41)

Hierarchical Materials as Tailored Nuclear Waste Forms: A Perspective zur Loye, Hans-Conrad; Besmann, Theodore; Amoroso, Jake Chemistry of Materials, Vol. 30, Issue 14 https://doi.org/10.1021/acs.chemmater.8b00766	journal	June 2018
Hydroflux Crystal Growth of Platinum Group Metal Hydroxides: Sr ₆ NaPd ₂ (OH) ₁₇ , Li ₂ Pt(OH) ₆ , Na ₂ Pt(OH) ₆ , Sr ₂ Pt(OH) ₈ , and Ba ₂ Pt(OH) ₈ Bugaris, Daniel E.; Smith, Mark D.; zur Loye, Hans-Conrad Inorganic Chemistry, Vol. 52, Issue 7 https://doi.org/10.1021/ic302439b	journal	June 2012
Crystal Growth of Alkali Uranyl Borates from Molten Salt Fluxes: Characterization and Ion Exchange Behavior of A ₂ (UO ₂ )B ₂ O ₅ (A = Cs, Rb, K) Pace, Kristen A.; Koch, Robert J.; Smith, Mark D. Inorganic Chemistry, Vol. 59, Issue 9 https://doi.org/10.1021/acs.inorgchem.0c00536	journal	April 2020
Expansion of the Na ₃ M ^III (Ln/An) ₆ F ₃₀ Series: Incorporation of Plutonium into a Highly Robust and Stable Framework Pace, Kristen A.; Klepov, Vladislav V.; Deason, Travis K. Chemistry – A European Journal, Vol. 26, Issue 57 https://doi.org/10.1002/chem.202002774	journal	September 2020
Observation of an Unusual Uranyl Cation–Cation Interaction in the Strongly Fluorescent Layered Uranyl Phosphates Rb ₆ [(UO ₂ ) ₇ O ₄ (PO ₄ ) ₄ ] and Cs ₆ [(UO ₂ ) ₇ O ₄ (PO ₄ ) ₄ ] Juillerat, Christian A.; Moore, Emily E.; Besmann, Theodore Inorganic Chemistry, Vol. 57, Issue 7 https://doi.org/10.1021/acs.inorgchem.8b00302	journal	December 2017
Investigation of Rare Earth-Containing Double Phosphates of the Type A₃Ln(PO₄)₂ (Ln = Y, La, Pr, Nd, and Sm–Lu) as Potential Nuclear Waste Forms Tisdale, Hunter B.; Christian, Matthew S.; Morrison, Gregory Chemistry of Materials, Vol. 34, Issue 8 https://doi.org/10.1021/acs.chemmater.2c00326	journal	April 2022
Nonlinear optical properties of borate crystals Xue, D.; Betzler, K.; Hesse, H. Solid State Communications, Vol. 114, Issue 1 https://doi.org/10.1016/S0038-1098(99)00579-7	journal	March 2000
Na3La9O3(BO3)8, a new oxyborate in the ternary system Na2OLa2O3B2O3: preparation and crystal structure Gravereau, Pierre; Chaminade, Jean-Pierre; Pechev, Stanislav Solid State Sciences, Vol. 4, Issue 7 https://doi.org/10.1016/S1293-2558(02)01344-4	journal	June 2002
Preparation, structure, and photoluminescence properties of new layered borates KBaRE(B3O6)2 (RE = Y, Eu, and Tb) Zhao, Sangen; Yao, Jiyong; Zhang, Erpan Solid State Sciences, Vol. 14, Issue 3 https://doi.org/10.1016/j.solidstatesciences.2011.12.013	journal	March 2012
Borates: A Rich Source for Optical Materials Mutailipu, Miriding; Poeppelmeier, Kenneth R.; Pan, Shilie Chemical Reviews, Vol. 121, Issue 3 https://doi.org/10.1021/acs.chemrev.0c00796	journal	December 2020
Crystal growth of Ba2MOsO6 (MLi, Na) from reactive hydroxide fluxes Stitzer, Katharine E.; Smith, Mark D.; zur Loye, Hans-Conrad Solid State Sciences, Vol. 4, Issue 3 https://doi.org/10.1016/S1293-2558(01)01257-2	journal	March 2002
Novel Mixed-Valent (V/VI) Triple Perovskite Ruthenates: Observation of a Complex Low-Temperature Structural and Magnetic Transition Stitzer, Katharine E.; Smith, Mark D.; Gemmill, William R. Journal of the American Chemical Society, Vol. 124, Issue 46 https://doi.org/10.1021/ja0271781	journal	November 2002
Materials discovery by crystal growth: Lanthanide metal containing oxides of the platinum group metals (Ru, Os, Ir, Rh, Pd, Pt) from molten alkali metal hydroxides Mugavero, Samuel J.; Gemmill, William R.; Roof, Irina P. Journal of Solid State Chemistry, Vol. 182, Issue 7 https://doi.org/10.1016/j.jssc.2009.05.006	journal	July 2009
Hydroxide flux synthesis and crystal structure of the ordered palladate, LuNaPd6O8 Mugavero III, Samuel J.; Smith, Mark D.; zur Loye, Hans-Conrad Journal of Solid State Chemistry, Vol. 179, Issue 11 https://doi.org/10.1016/j.jssc.2006.07.025	journal	November 2006
OLEX2 : a complete structure solution, refinement and analysis program Dolomanov, Oleg V.; Bourhis, Luc J.; Gildea, Richard J. Journal of Applied Crystallography, Vol. 42, Issue 2 https://doi.org/10.1107/S0021889808042726	journal	January 2009
SHELXT – Integrated space-group and crystal-structure determination Sheldrick, George M. Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 1, p. 3-8 https://doi.org/10.1107/S2053273314026370	journal	January 2015
SRIM – The stopping and range of ions in matter (2010) Ziegler, James F.; Ziegler, M. D.; Biersack, J. P. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 11-12 https://doi.org/10.1016/j.nimb.2010.02.091	journal	June 2010
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies Kirklin, Scott; Saal, James E.; Meredig, Bryce npj Computational Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjcompumats.2015.10	journal	December 2015
A Density-Functional Theory Structural Database for Discovery of Novel Actinide Waste Forms Christian, Matthew S.; Pace, Kristen A.; Klepov, Vladislav V. Crystal Growth & Design, Vol. 21, Issue 9 https://doi.org/10.1021/acs.cgd.1c00494	journal	August 2021
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano International Journal of Quantum Chemistry, Vol. 114, Issue 1 https://doi.org/10.1002/qua.24521	journal	July 2013
Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide Properties Stahl, Berenike; Bredow, Thomas Journal of Computational Chemistry, Vol. 41, Issue 3 https://doi.org/10.1002/jcc.26096	journal	November 2019
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
The crystal chemistry of the new rare-earth sodium borates Na3Ln(BO3)2(Ln = La, Nd) Mascetti, Joëlle; Vlasse, Marcus; Fouassier, Claude Journal of Solid State Chemistry, Vol. 39, Issue 3 https://doi.org/10.1016/0022-4596(81)90262-0	journal	October 1981
Synthesis and structural study of new rare earth sodium borates Na3Ln(BO3)2 (Ln=Y, Gd) Zhang, Y.; Chen, X. L.; Liang, J. K. Journal of Alloys and Compounds, Vol. 333, Issue 1-2 https://doi.org/10.1016/S0925-8388(01)01689-9	journal	February 2002
Synthesis, crystal structure, and thermal stability of new borates Na₃REB₂O₆(RE = Pr, Sm, Eu) Wang, Zhixun; Li, Hangkong; Cai, Gemei Powder Diffraction, Vol. 31, Issue 2 https://doi.org/10.1017/S0885715616000051	journal	April 2016
Structure Determination and Luminescent Property Studies of the Single Crystal Na3Sm(BO3)2 Zhao, Dan; Ma, Fa-Xue; Nie, Cong-Kui Crystals, Vol. 7, Issue 5 https://doi.org/10.3390/cryst7050129	journal	May 2017
Potassium rich rare earth (RE) borates K3RE(BO3)2 Gao, J. H.; Li, R. K. Solid State Sciences, Vol. 10, Issue 1 https://doi.org/10.1016/j.solidstatesciences.2007.08.009	journal	January 2008
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976
EXTRAX: anImageJplug-in for electron diffraction intensity extraction Dorcet, V.; Larose, X.; Fermin, C. Journal of Applied Crystallography, Vol. 43, Issue 1 https://doi.org/10.1107/S0021889809049267	journal	December 2009
Electron and ion irradiation of zeolites Wang, S. X.; Wang, L. M.; Ewing, R. C. Journal of Nuclear Materials, Vol. 278, Issue 2-3 https://doi.org/10.1016/S0022-3115(99)00246-9	journal	April 2000
The radiation-induced crystalline-to-amorphous transition in zircon Weber, William J.; Ewing, Rodney C.; Wang, Lu-Min Journal of Materials Research, Vol. 9, Issue 3 https://doi.org/10.1557/JMR.1994.0688	journal	March 1994
Entropy-stabilized oxides Rost, Christina M.; Sachet, Edward; Borman, Trent Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9485	journal	September 2015

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Title: Crystallization of A 3 Ln(BO 3 ) 2 (A = Na, K; Ln = Lanthanide) from a Boric Acid Containing Hydroxide Melt: Synthesis and Investigation of Lanthanide Borates as Potential Nuclear Waste Forms

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Title: Crystallization of A ₃ Ln(BO ₃ ) ₂ (A = Na, K; Ln = Lanthanide) from a Boric Acid Containing Hydroxide Melt: Synthesis and Investigation of Lanthanide Borates as Potential Nuclear Waste Forms