Uncovering the Origin of Divergence in the CsM(CrO 4 ) 2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis
Abstract
A series of f-block chromates, CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am), were prepared revealing notable differences between the AmIII derivatives and their lanthanide analogs. While all compounds form similar layered structures, the americium compound exhibits polymorphism and adopts both a structure isomorphous with the early lanthanides as well as one that possesses lower symmetry. Both polymorphs are dark red and possess band gaps that are smaller than the LnIII compounds. In order to probe the origin of these differences, the electronic structure of α-CsSm(CrO4)2, α-CsEu(CrO4)2, and α-CsAm(CrO4)2 were studied using both a molecular cluster approach featuring hybrid density functional theory and QTAIM analysis and by the periodic LDA+GA and LDA+DMFT methods. Notably, the covalent contributions to bonding by the f orbitals were found to be more than twice as large in the AmIII chromate than in the SmIII and EuIII compounds, and even larger in magnitude than the Am-5f spin–orbit splitting in this system. Our analysis indicates also that the Am–O covalency in α-CsAm(CrO4)2 is driven by the degeneracy of the 5f and 2p orbitals, and not by orbital overlap.
- Authors:
-
[3];
[1];
[7];
- Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, United States
- Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08856-8019, United States
- Department of Physics and Astronomy, and Ames Laboratory, U.S. Department of Energy, Iowa State University, Ames, Iowa 50011, United States
- Department of Physics, Florida State University, Tallahassee, Florida 32306, United States, National High Magnetic Field Laboratory, Tallahassee, Florida 32310, United States
- National High Magnetic Field Laboratory, Tallahassee, Florida 32310, United States, Department of Chemical Engineering, Florida State University, Tallahassee, Florida 32310, United States
- National High Magnetic Field Laboratory, Tallahassee, Florida 32310, United States
- School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, United Kingdom
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Actinide Science & Technology (CAST)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1434561
- Alternate Identifier(s):
- OSTI ID: 1427725; OSTI ID: 1508589
- Report Number(s):
- IS-J-9584
Journal ID: ISSN 0002-7863
- Grant/Contract Number:
- SC0016568; AC02-07CH11358
- Resource Type:
- Published Article
- Journal Name:
- Journal of the American Chemical Society
- Additional Journal Information:
- Journal Name: Journal of the American Chemical Society Journal Volume: 140 Journal Issue: 5; Journal ID: ISSN 0002-7863
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
Citation Formats
Galley, Shane S., Arico, Alexandra A., Lee, Tsung-Han, Deng, Xiaoyu, Yao, Yong-Xin, Sperling, Joseph M., Proust, Vanessa, Storbeck, Julia S., Dobrosavljevic, Vladimir, Neu, Jennifer N., Siegrist, Theo, Baumbach, Ryan E., Albrecht-Schmitt, Thomas E., Kaltsoyannis, Nikolas, and Lanatà, Nicola. Uncovering the Origin of Divergence in the CsM(CrO 4 ) 2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis. United States: N. p., 2018.
Web. doi:10.1021/jacs.7b09474.
Galley, Shane S., Arico, Alexandra A., Lee, Tsung-Han, Deng, Xiaoyu, Yao, Yong-Xin, Sperling, Joseph M., Proust, Vanessa, Storbeck, Julia S., Dobrosavljevic, Vladimir, Neu, Jennifer N., Siegrist, Theo, Baumbach, Ryan E., Albrecht-Schmitt, Thomas E., Kaltsoyannis, Nikolas, & Lanatà, Nicola. Uncovering the Origin of Divergence in the CsM(CrO 4 ) 2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis. United States. https://doi.org/10.1021/jacs.7b09474
Galley, Shane S., Arico, Alexandra A., Lee, Tsung-Han, Deng, Xiaoyu, Yao, Yong-Xin, Sperling, Joseph M., Proust, Vanessa, Storbeck, Julia S., Dobrosavljevic, Vladimir, Neu, Jennifer N., Siegrist, Theo, Baumbach, Ryan E., Albrecht-Schmitt, Thomas E., Kaltsoyannis, Nikolas, and Lanatà, Nicola. Wed .
"Uncovering the Origin of Divergence in the CsM(CrO 4 ) 2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis". United States. https://doi.org/10.1021/jacs.7b09474.
@article{osti_1434561,
title = {Uncovering the Origin of Divergence in the CsM(CrO 4 ) 2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis},
author = {Galley, Shane S. and Arico, Alexandra A. and Lee, Tsung-Han and Deng, Xiaoyu and Yao, Yong-Xin and Sperling, Joseph M. and Proust, Vanessa and Storbeck, Julia S. and Dobrosavljevic, Vladimir and Neu, Jennifer N. and Siegrist, Theo and Baumbach, Ryan E. and Albrecht-Schmitt, Thomas E. and Kaltsoyannis, Nikolas and Lanatà, Nicola},
abstractNote = {A series of f-block chromates, CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am), were prepared revealing notable differences between the AmIII derivatives and their lanthanide analogs. While all compounds form similar layered structures, the americium compound exhibits polymorphism and adopts both a structure isomorphous with the early lanthanides as well as one that possesses lower symmetry. Both polymorphs are dark red and possess band gaps that are smaller than the LnIII compounds. In order to probe the origin of these differences, the electronic structure of α-CsSm(CrO4)2, α-CsEu(CrO4)2, and α-CsAm(CrO4)2 were studied using both a molecular cluster approach featuring hybrid density functional theory and QTAIM analysis and by the periodic LDA+GA and LDA+DMFT methods. Notably, the covalent contributions to bonding by the f orbitals were found to be more than twice as large in the AmIII chromate than in the SmIII and EuIII compounds, and even larger in magnitude than the Am-5f spin–orbit splitting in this system. Our analysis indicates also that the Am–O covalency in α-CsAm(CrO4)2 is driven by the degeneracy of the 5f and 2p orbitals, and not by orbital overlap.},
doi = {10.1021/jacs.7b09474},
journal = {Journal of the American Chemical Society},
number = 5,
volume = 140,
place = {United States},
year = {Wed Jan 10 00:00:00 EST 2018},
month = {Wed Jan 10 00:00:00 EST 2018}
}
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Figures / Tables:
Figure 1: Polyhedral representations of CsLn(CrO4)2 (Ln = La, Pr). (a) View along the c axis showing stacking of the lanthanum chromate layers with Cs+ cations in the interlayer space. (b) Depiction of part of a single [Ln(CrO4)2] 1− layer. LnIII is represented as blue polyhedra, CrO4 2− as orangemore »
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Works referenced in this record:
Covalency in AnCp4 (An = Th–Cm): a comparison of molecular orbital, natural population and atoms-in-molecules analyses
journal, January 2010
- Tassell, Matthew J.; Kaltsoyannis, Nikolas
- Dalton Transactions, Vol. 39, Issue 29
Syntheses, Structures, and Spectroscopic Properties of Plutonium and Americium Phosphites and the Redetermination of the Ionic Radii of Pu(III) and Am(III)
journal, July 2012
- Cross, Justin N.; Villa, Eric M.; Wang, Shuao
- Inorganic Chemistry, Vol. 51, Issue 15
Synthesis and Characterization of f -Element Iodate Architectures with Variable Dimensionality, α- and β-Am(IO 3 ) 3
journal, March 2006
- Runde, Wolfgang; Bean, Amanda C.; Brodnax, Lia F.
- Inorganic Chemistry, Vol. 45, Issue 6
From Yellow to Black: Dramatic Changes between Cerium(IV) and Plutonium(IV) Molybdates
journal, February 2013
- Cross, Justin N.; Duncan, Patrick M.; Villa, Eric M.
- Journal of the American Chemical Society, Vol. 135, Issue 7
Bis(cyclooctatetraenyl)neptunium(IV) and bis(cyclooctatetraenyl)plutonium(IV)
journal, August 1970
- Karraker, David G.; Stone, John Austin.; Jones, Erwin Rudolph.
- Journal of the American Chemical Society, Vol. 92, Issue 16
Transition metal iodates. V. Preparation and characterization of the smaller lanthanide iodates
journal, December 1974
- Nassau, K.; Shiever, J. W.; Prescott, B. E.
- Journal of Solid State Chemistry, Vol. 11, Issue 4
Covalency hinders AnO 2 (H 2 O) + → AnO(OH) 2 + isomerisation (An = Pa–Pu)
journal, January 2016
- Kaltsoyannis, Nikolas
- Dalton Transactions, Vol. 45, Issue 7
Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl 6 2– (M = Ti, Zr, Hf, U) and UOCl 5 – Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory
journal, March 2012
- Minasian, Stefan G.; Keith, Jason M.; Batista, Enrique R.
- Journal of the American Chemical Society, Vol. 134, Issue 12
Organometallic neptunium(III) complexes
journal, May 2016
- Dutkiewicz, Michał S.; Farnaby, Joy H.; Apostolidis, Christos
- Nature Chemistry, Vol. 8, Issue 8
Transition metal iodates. VI. Preparation and characterization of the larger lanthanide iodates
journal, June 1975
- Nassau, K.; Shiever, J. W.; Prescott, B. E.
- Journal of Solid State Chemistry, Vol. 14, Issue 2
Identification of the Formal +2 Oxidation State of Plutonium: Synthesis and Characterization of {Pu II [C 5 H 3 (SiMe 3 ) 2 ] 3 } −
journal, March 2017
- Windorff, Cory J.; Chen, Guo P.; Cross, Justin N.
- Journal of the American Chemical Society, Vol. 139, Issue 11
Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand
journal, January 2013
- Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.
- Chemical Science, Vol. 4, Issue 3
Does covalency really increase across the 5f series? A comparison of molecular orbital, natural population, spin and electron density analyses of AnCp 3 (An = Th–Cm; Cp = η 5 -C 5 H 5 )
journal, January 2011
- Kirker, Ian; Kaltsoyannis, Nikolas
- Dalton Trans., Vol. 40, Issue 1
Emergence of comparable covalency in isostructural cerium( iv )– and uranium( iv )–carbon multiple bonds
journal, January 2016
- Gregson, Matthew; Lu, Erli; Tuna, Floriana
- Chemical Science, Vol. 7, Issue 5
Unprecedented Bidentate Coordination of the Uranyl Cation by the Chromate Anion in the Structure of [(CH3)2CHNH3]2[UO2(CrO4)2]
journal, December 2011
- Siidra, Oleg I.; Nazarchuk, Evgeny V.; Krivovichev, Sergey V.
- European Journal of Inorganic Chemistry, Vol. 2012, Issue 2
Covalency in f-element complexes
journal, January 2013
- Neidig, Michael L.; Clark, David L.; Martin, Richard L.
- Coordination Chemistry Reviews, Vol. 257, Issue 2
Does Covalency Increase or Decrease across the Actinide Series? Implications for Minor Actinide Partitioning
journal, June 2012
- Kaltsoyannis, Nikolas
- Inorganic Chemistry, Vol. 52, Issue 7
Incipient class II mixed valency in a plutonium solid-state compound
journal, May 2017
- Cary, Samantha K.; Galley, Shane S.; Marsh, Matthew L.
- Nature Chemistry, Vol. 9, Issue 9
Emergence of californium as the second transitional element in the actinide series
journal, April 2015
- Cary, Samantha K.; Vasiliu, Monica; Baumbach, Ryan E.
- Nature Communications, Vol. 6, Issue 1
Thorium(IV) chromate(VI) monohydrate
journal, November 2006
- Sullens, Tyler A.; Albrecht-Schmitt, Thomas E.
- Acta Crystallographica Section E Structure Reports Online, Vol. 62, Issue 12
Synthesis and crystal structure of americium(V) dichromate, Cs3AmO2(Cr2O7)2·H2O
journal, January 2013
- Charushnikova, I. A.; Fedoseev, A. M.
- Radiochemistry, Vol. 55, Issue 1
Surprising Coordination Geometry Differences in CeIV- and PuIV-Maltol Complexes
journal, May 2008
- Szigethy, Géza; Xu, Jide; Gorden, Anne E. V.
- European Journal of Inorganic Chemistry, Vol. 2008, Issue 13
SHELXT – Integrated space-group and crystal-structure determination
journal, January 2015
- Sheldrick, George M.
- Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 1, p. 3-8
On the Origin of Covalent Bonding in Heavy Actinides
journal, July 2017
- Kelley, Morgan P.; Su, Jing; Urban, Matthew
- Journal of the American Chemical Society, Vol. 139, Issue 29
Completing the Series of +2 Ions for the Lanthanide Elements: Synthesis of Molecular Complexes of Pr 2+ , Gd 2+ , Tb 2+ , and Lu 2+
journal, May 2013
- MacDonald, Matthew R.; Bates, Jefferson E.; Ziller, Joseph W.
- Journal of the American Chemical Society, Vol. 135, Issue 26
Thermodynamic Study of the Complexation of Trivalent Actinide and Lanthanide Cations by ADPTZ, a Tridentate N-Donor Ligand
journal, March 2005
- Miguirditchian, Manuel; Guillaneux, Denis; Guillaumont, Dominique
- Inorganic Chemistry, Vol. 44, Issue 5
Electron-transfer and f-d absorption bands of some lanthanide and actinide complexes and the standard (II-III) oxidation potential for each member of the lanthanide and actinide series
journal, June 1973
- Nugent, L. J.; Baybarz, R. D.; Burnett, J. L.
- The Journal of Physical Chemistry, Vol. 77, Issue 12
Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to
journal, March 2017
- Lanatà, Nicola; Yao, Yongxin; Deng, Xiaoyu
- Physical Review Letters, Vol. 118, Issue 12
Synthesis and Initial Evaluation for In Vivo Chelation of Pu(IV) of a Mixed Octadentate Spermine-Based Ligand Containing 4-Carbamoyl-3-hydroxy-1-methyl-2(1 H )-pyridinone and 6-Carbamoyl-1-hydroxy-2(1 H )-pyridinone
journal, August 2002
- Xu, Jide; Durbin, Patricia W.; Kullgren, Birgitta
- Journal of Medicinal Chemistry, Vol. 45, Issue 18
Local Structure in Americium and Californium Hexacyanoferrates - Comparison with Their Lanthanide Analogues
journal, February 2011
- Dupouy, Gaelle; Bonhoure, Isabelle; Conradson, Steven D.
- European Journal of Inorganic Chemistry, Vol. 2011, Issue 10
Highly Kinked Uranyl Chromate Nitrate Layers in the Crystal Structures of A[(UO2)(CrO4)(NO3)] (A = K, Rb)
journal, March 2012
- Siidra, Oleg I.; Nazarchuk, Evgeny V.; Krivovichev, Sergey V.
- Zeitschrift für anorganische und allgemeine Chemie, Vol. 638, Issue 6
Synthesis, crystallographic data, magnetic properties and vibrational study of the new series KLn(CrO4)4 (Ln = Eu, Gd, Tb)
journal, January 1990
- Bueno, I.; Parada, C.; Puche, R. Saez
- Journal of Physics and Chemistry of Solids, Vol. 51, Issue 9
Selective Extraction of Americium(III) over Europium(III) with the Pyridylpyrazole Based Tetradentate Ligands: Experimental and Theoretical Study
journal, October 2015
- Wang, Jieru; Su, Dongping; Wang, Dongqi
- Inorganic Chemistry, Vol. 54, Issue 22
Synthesis and characterization of β-RbSc(CrO4)2
journal, July 1995
- Melnikov, P.; Ferracin, L. C.
- Journal of Alloys and Compounds, Vol. 224, Issue 2
Spectroscopic Properties of Rare Earths
journal, September 1965
- Wybourne, Brian G.; Meggers, William F.
- Physics Today, Vol. 18, Issue 9
Superconductivity of Americium
journal, May 1978
- Smith, J. L.; Haire, R. G.
- Science, Vol. 200, Issue 4341
The valence-fluctuating ground state of plutonium
journal, July 2015
- Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan
- Science Advances, Vol. 1, Issue 6
Covalency-Driven Dimerization of Plutonium(IV) in a Hydroxamate Complex
journal, May 2016
- Silver, Mark A.; Cary, Samantha K.; Stritzinger, Jared T.
- Inorganic Chemistry, Vol. 55, Issue 11
Plutonium(IV) Sequestration: Structural and Thermodynamic Evaluation of the Extraordinarily Stable Cerium(IV) Hydroxypyridinonate Complexes1
journal, September 2000
- Xu, Jide; Radkov, Emil; Ziegler, Marco
- Inorganic Chemistry, Vol. 39, Issue 18, p. 4156-4164
Hydrothermal synthesis, structure, Raman spectroscopy, and self-irradiation studies of 248Cm(IO3)3
journal, December 2004
- Sykora, Richard E.; Assefa, Zerihun; Haire, Richard G.
- Journal of Solid State Chemistry, Vol. 177, Issue 12
Isopropylammonium Layered Uranyl Chromates: Syntheses and Crystal Structures of [(CH3)2CHNH3]3[(UO2)3(CrO4)2O(OH)3] and[(CH3)2CHNH3]2[(UO2)2(CrO4)3(H2O)]
journal, March 2012
- Siidra, Oleg I.; Nazarchuk, Evgeny V.; Krivovichev, Sergey V.
- Zeitschrift für anorganische und allgemeine Chemie, Vol. 638, Issue 6
Structural Periodicity in Plutonium(IV) Sulfates
journal, June 2011
- Wilson, Richard E.
- Inorganic Chemistry, Vol. 50, Issue 12
Hydrothermal Synthesis of Rare Earth Iodates from the Corresponding Periodates: II1). Synthesis and Structures of Ln(IO3)3 (Ln = Pr, Nd, Sm, Eu, Gd, Tb, Ho, Er) and Ln(IO3)3· 2H2O (Ln = Eu, Gd, Dy, Er, Tm, Yb)
journal, March 2004
- Douglas, Paul; Hector, Andrew L.; Levason, William
- Zeitschrift für anorganische und allgemeine Chemie, Vol. 630, Issue 3
Comparisons of Pu(IV) and Ce(IV) Diphosphonates
journal, April 2010
- Diwu, Juan; Nelson, Anna-Gay D.; Wang, Shuao
- Inorganic Chemistry, Vol. 49, Issue 7
A study of ionic conductivity in double rare-earth chromates
journal, September 1993
- Melnikov, P.; Bueno, I.; Parada, C.
- Solid State Ionics, Vol. 63-65
Crystal chemistry of thorium nitrates and chromates
journal, July 2010
- Sigmon, Ginger E.; Burns, Peter C.
- Journal of Solid State Chemistry, Vol. 183, Issue 7
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
journal, January 2003
- Cao, Xiaoyan; Dolg, Michael; Stoll, Hermann
- The Journal of Chemical Physics, Vol. 118, Issue 2
Transition metal iodates. VII. Crystallographic and nonlinear optic survey of the 4f-iodates
journal, January 1976
- Abrahams, S. C.; Bernstein, J. L.; Nassau, K.
- Journal of Solid State Chemistry, Vol. 16, Issue 1-2
Relevance of Kondo physics for the temperature dependence of the bulk modulus in plutonium
journal, January 2017
- Janoschek, Marc; Lander, Gerry; Lawrence, Jon M.
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 3
Segmented contraction scheme for small-core actinide pseudopotential basis sets
journal, March 2004
- Cao, Xiaoyan; Dolg, Michael
- Journal of Molecular Structure: THEOCHEM, Vol. 673, Issue 1-3
First Structural Determination of a Trivalent Californium Compound with Oxygen Coordination
journal, January 2006
- Sykora, Richard E.; Assefa, Zerihun; Haire, Richard G.
- Inorganic Chemistry, Vol. 45, Issue 2
Measurement of the first ionization potential of lawrencium, element 103
journal, April 2015
- Sato, T. K.; Asai, M.; Borschevsky, A.
- Nature, Vol. 520, Issue 7546
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
journal, May 1976
- Gunnarsson, O.; Lundqvist, B. I.
- Physical Review B, Vol. 13, Issue 10
Hydrothermal Synthesis of Rare Earth Iodates from the Corresponding Periodates: Structures of Sc(IO3)3, Y(IO3)3 · 2 H2O, La(IO3)3 · 1/2 H2O and Lu(IO3)3 · 2 H2O
journal, January 2002
- Hector, Andrew L.; Henderson, Stuart J.; Levason, William
- Zeitschrift für anorganische und allgemeine Chemie, Vol. 628, Issue 1
Crystal growth, structure, and properties of KLa(CrO 4 ) 2
journal, January 1988
- Bueno, Isabel; Parada, Carmen; García, Oscar
- J. Chem. Soc., Dalton Trans., Issue 7
Quantifying the σ and π Interactions between U(V) f Orbitals and Halide, Alkyl, Alkoxide, Amide and Ketimide Ligands
journal, July 2013
- Lukens, Wayne W.; Edelstein, Norman M.; Magnani, Nicola
- Journal of the American Chemical Society, Vol. 135, Issue 29
New Insights into Formation of Trivalent Actinides Complexes with DTPA
journal, November 2012
- Leguay, Sébastien; Vercouter, Thomas; Topin, Sylvain
- Inorganic Chemistry, Vol. 51, Issue 23
First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory
journal, September 1997
- Anisimov, V. I.; Poteryaev, A. I.; Korotin, M. A.
- Journal of Physics: Condensed Matter, Vol. 9, Issue 35
Structural, Spectroscopic, and Theoretical Comparison of Traditional vs Recently Discovered Ln 2+ Ions in the [K(2.2.2-cryptand)][(C 5 H 4 SiMe 3 ) 3 Ln] Complexes: The Variable Nature of Dy 2+ and Nd 2+
journal, December 2014
- Fieser, Megan E.; MacDonald, Matthew R.; Krull, Brandon T.
- Journal of the American Chemical Society, Vol. 137, Issue 1
Characterization of berkelium(III) dipicolinate and borate compounds in solution and the solid state
journal, August 2016
- Silver, M. A.; Cary, S. K.; Johnson, J. A.
- Science, Vol. 353, Issue 6302
On rubidium lanthanide double chromates
journal, January 1993
- Melnikov, P.; Parada, C.; Bueno, I.
- Journal of Alloys and Compounds, Vol. 190, Issue 2
Expanding the Chemistry of Molecular U 2+ Complexes: Synthesis, Characterization, and Reactivity of the {[C 5 H 3 (SiMe 3 ) 2 ] 3 U} − Anion
journal, December 2015
- Windorff, Cory J.; MacDonald, Matthew R.; Meihaus, Katie R.
- Chemistry - A European Journal, Vol. 22, Issue 2
Bonding Changes in Plutonium(III) and Americium(III) Borates
journal, August 2011
- Polinski, Matthew J.; Wang, Shuao; Alekseev, Evgeny V.
- Angewandte Chemie International Edition, Vol. 50, Issue 38
Paramagnetism of Aqueous Actinide Cations. Part I: Perchloric Acid Media
journal, February 2014
- Wall, Thomas F.; Jan, Steve; Autillo, Matthieu
- Inorganic Chemistry, Vol. 53, Issue 5
Monomers, Dimers, and Helices: Complexities of Cerium and Plutonium Phenanthrolinecarboxylates
journal, April 2016
- Cary, Samantha K.; Ferrier, Maryline G.; Baumbach, Ryan E.
- Inorganic Chemistry, Vol. 55, Issue 9
The accuracy of the pseudopotential approximation: non-frozen-core effects for spectroscopic constants of alkali fluorides XF (X = K, Rb, Cs)
journal, June 1996
- Leininger, Thierry; Nicklass, Andreas; Küchle, Wolfgang
- Chemical Physics Letters, Vol. 255, Issue 4-6
Crystal growth, IR and Raman spectra, thermal decomposition and magnetic properties of KLn(CrO4)2 (Ln ≡ Pr, Nd, Sm)
journal, May 1988
- Bueno, I.; Garcia, O.; Parada, C.
- Journal of the Less Common Metals, Vol. 139, Issue 2
The First Sodium Uranyl Chromate, Na4[(UO2)(CrO4)3]: Synthesis and Crystal Structure Determination
journal, October 2003
- Krivovichev, Sergey V.; Burns, Peter C.
- Zeitschrift für anorganische und allgemeine Chemie, Vol. 629, Issue 11
Principle of Maximum Entanglement Entropy and Local Physics of Strongly Correlated Materials
journal, July 2014
- Lanatà, Nicola; Strand, Hugo U. R.; Yao, Yongxin
- Physical Review Letters, Vol. 113, Issue 3
Antiferromagnetism and d -wave superconductivity in cuprates: A cluster dynamical mean-field theory
journal, October 2000
- Lichtenstein, A. I.; Katsnelson, M. I.
- Physical Review B, Vol. 62, Issue 14
Bonding Trends Traversing the Tetravalent Actinide Series: Synthesis, Structural, and Computational Analysis of An IV ( Ar acnac) 4 Complexes (An = Th, U, Np, Pu; Ar acnac = Ar N C(Ph)CHC(Ph) O ; Ar = 3,5- t Bu 2 C 6 H 3 )
journal, July 2012
- Schnaars, David D.; Gaunt, Andrew J.; Hayton, Trevor W.
- Inorganic Chemistry, Vol. 51, Issue 15
Synthesis, Structure, and Spectroscopic Properties of Am(IO 3 ) 3 and the Photoluminescence Behavior of Cm(IO 3 ) 3
journal, August 2005
- Sykora, Richard E.; Assefa, Zerihun; Haire, Richard G.
- Inorganic Chemistry, Vol. 44, Issue 16
Structure validation in chemical crystallography
journal, January 2009
- Spek, Anthony L.
- Acta Crystallographica Section D Biological Crystallography, Vol. 65, Issue 2, p. 148-155
Directed evolution of the periodic table: probing the electronic structure of late actinides
journal, January 2017
- Marsh, M. L.; Albrecht-Schmitt, T. E.
- Dalton Transactions, Vol. 46, Issue 29
Evaluation of f-element borate chemistry
journal, September 2016
- Silver, Mark A.; Albrecht-Schmitt, Thomas E.
- Coordination Chemistry Reviews, Vol. 323
Structural properties of plutonium from first-principles theory
journal, January 1997
- Söderlind, Per; Wills, J. M.; Johansson, B.
- Physical Review B, Vol. 55, Issue 4
Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity between Plutonium and Americium
journal, June 2012
- Diwu, Juan; Grant, Daniel J.; Wang, Shuao
- Inorganic Chemistry, Vol. 51, Issue 12
Unusual structure, bonding and properties in a californium borate
journal, March 2014
- Polinski, Matthew J.; Garner, Edward B.; Maurice, Rémi
- Nature Chemistry, Vol. 6, Issue 5
Crystal growth and crystal structure of KTb(CrO4)2
journal, March 1990
- Bueno, I.; Parada, C.; Hermoso, J. A.
- Journal of Solid State Chemistry, Vol. 85, Issue 1
Formation of a Eu( iii ) borate solid species from a weak Eu( iii ) borate complex in aqueous solution
journal, January 2014
- Schott, Juliane; Kretzschmar, Jerome; Acker, Margret
- Dalton Trans., Vol. 43, Issue 30
Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999
- Adamo, Carlo; Barone, Vincenzo
- The Journal of Chemical Physics, Vol. 110, Issue 13
New evidence for 5f covalency in actinocenes determined from carbon K-edge XAS and electronic structure theory
journal, January 2014
- Minasian, Stefan G.; Keith, Jason M.; Batista, Enrique R.
- Chem. Sci., Vol. 5, Issue 1
Incorporation of Technetium into Spinel Ferrites
journal, November 2016
- Lukens, Wayne W.; Magnani, Nicola; Tyliszczak, Tolek
- Environmental Science & Technology, Vol. 50, Issue 23
Demonstration of the LUCA process for the separation of americium(III) from curium(III), californium(III), and lanthanides(III) in acidic solution using a synergistic mixture of bis(chlorophenyl)dithiophosphinic acid and tris(2-ethylhexyl)phosphate
journal, January 2010
- Modolo, Giuseppe; Kluxen, Paul; Geist, Andreas
- Radiochimica Acta, Vol. 98, Issue 4
Experimental and Theoretical Comparison of Actinide and Lanthanide Bonding in M[N(EPR 2 ) 2 ] 3 Complexes (M = U, Pu, La, Ce; E = S, Se, Te; R = Ph, i Pr, H)
journal, January 2008
- Gaunt, Andrew J.; Reilly, Sean D.; Enriquez, Alejandro E.
- Inorganic Chemistry, Vol. 47, Issue 1
Transition metal iodates. II. Crystallographic, magnetic, and nonlinear optic survey of the 3d iodates
journal, June 1973
- Abrahams, S. C.; Sherwood, R. C.; Bernstein, J. L.
- Journal of Solid State Chemistry, Vol. 7, Issue 2
Divalent and trivalent gas-phase coordination complexes of californium: evaluating the stability of Cf( ii )
journal, January 2016
- Dau, Phuong D.; Shuh, David K.; Sturzbecher-Hoehne, Manuel
- Dalton Transactions, Vol. 45, Issue 31
Hydroxypyridinonate Complex Stability of Group (IV) Metals and Tetravalent f-Block Elements: The Key to the Next Generation of Chelating Agents for Radiopharmaceuticals
journal, March 2015
- Sturzbecher-Hoehne, Manuel; Choi, Taylor A.; Abergel, Rebecca J.
- Inorganic Chemistry, Vol. 54, Issue 7
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996
- Georges, Antoine; Kotliar, Gabriel; Krauth, Werner
- Reviews of Modern Physics, Vol. 68, Issue 1
New iodate materials as potential laser matrices. Preparation and characterisation of α-M(IO3)3 (M=Y, Dy) and β-M(IO3)3 (M=Y, Ce, Pr, Nd, Eu, Gd, Tb, Dy, Ho, Er). Structural evolution as a function of the Ln3+ cationic radius
journal, June 2007
- Phanon, Delphine; Mosset, Alain; Gautier-Luneau, Isabelle
- Solid State Sciences, Vol. 9, Issue 6
Spontaneous Partitioning of Californium from Curium: Curious Cases from the Crystallization of Curium Coordination Complexes
journal, November 2015
- Cary, Samantha K.; Silver, Mark A.; Liu, Guokui
- Inorganic Chemistry, Vol. 54, Issue 23
Polyhedral Structures with an Odd Number of Vertices: Nine-Coordinate Metal Compounds
journal, January 2008
- Ruiz-Martínez, Antonio; Casanova, David; Alvarez, Santiago
- Chemistry - A European Journal, Vol. 14, Issue 4
Generalized phase diagram for the rare-earth elements: Calculations and correlations of bulk properties
journal, April 1975
- Johansson, Börje; Rosengren, Anders
- Physical Review B, Vol. 11, Issue 8
Variational versus Perturbational Treatment of Spin–Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange
journal, December 2012
- Verma, Prakash; Autschbach, Jochen
- Journal of Chemical Theory and Computation, Vol. 9, Issue 2
Spectrum analysis of U 3+ :LaCl 3
journal, May 1980
- Crosswhite, H. M.; Crosswhite, H.; Carnall, W. T.
- The Journal of Chemical Physics, Vol. 72, Issue 9
A review of the demonstration of innovative solvent extraction processes for the recovery of trivalent minor actinides from PUREX raffinate
journal, August 2012
- Modolo, Giuseppe; Wilden, A.; Geist, Andreas
- Radiochimica Acta, Vol. 100, Issue 8-9
Chelation and stabilization of berkelium in oxidation state +IV
journal, April 2017
- Deblonde, Gauthier J. -P.; Sturzbecher-Hoehne, Manuel; Rupert, Peter B.
- Nature Chemistry, Vol. 9, Issue 9
High-Resolution Solid-State Oxygen-17 NMR of Actinide-Bearing Compounds: An Insight into the 5f Chemistry
journal, June 2014
- Martel, Laura; Magnani, Nicola; Vigier, Jean-Francois
- Inorganic Chemistry, Vol. 53, Issue 13
Comparison of Covalency in the Complexes of Trivalent Actinide and Lanthanide Cations
journal, August 2002
- Jensen, Mark P.; Bond, Andrew H.
- Journal of the American Chemical Society, Vol. 124, Issue 33
Using Phosphonates to Probe Structural Differences Between Transuranium Elements and Their Proposed Surrogates
journal, March 2010
- Diwu, Juan; Nelson, Anna-Gay D.; Albrecht-Schmitt, Thomas E.
- Comments on Inorganic Chemistry, Vol. 31, Issue 1-2
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