Structural Phase Transitions and Water Dynamics in Uranyl Fluoride Hydrates

Miskowiec, Andrew J.; Kirkegaard, Marie C.; Huq, Ashfia; Mamontov, Eugene; Herwig, Kenneth W.; Trowbridge, Lee D.; Rondinone, Adam Justin; Anderson, Brian B.

doi:10.1021/acs.jpca.5b09296

Title: Structural Phase Transitions and Water Dynamics in Uranyl Fluoride Hydrates

Abstract

We report a novel production method for uranium oxy uoride [(UO₂)₇F₁₄(H₂O)₇] 4H₂O, referred to as structure D. Structure D is produced as a product of hydrating anhydrous uranyl uoride, UO₂F₂, through the gas phase at ambient temperatures fol- lowed by desiccation by equilibration with a dry environment. We follow the structure of [(UO₂)₇F₁₄(H₂O)₇] 4H₂O through an intermediate, liquid-like phase, wherein the coordination number of the uranyl ion is reduced to 5 (from 6 in the anhydrous struc- ture), and a water molecule binds as an equatorial ligand to the uranyl ion. Quasielas- tic neutron scattering results compare well with previous measurements of mineral hydrates. The two groups of structurally distinct water molecules in D perform re- stricted motion on a length scale commensurate with the O{H bond (r = 0.92 A). The more tightly bound equatorial ligand waters rotate slower (Dr = 2.2 ps^-1) than their hydrogen-bonded partners (Dr = 28.7 ps^-1).

Authors:

Miskowiec, Andrew J. ^[1]; Kirkegaard, Marie C. ^[2]; Huq, Ashfia ^[1]; Mamontov, Eugene ^[1]; Herwig, Kenneth W. ^[1]; Trowbridge, Lee D. ^[1]; Rondinone, Adam Justin ^[1]; Anderson, Brian B. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

Publication Date:: Tue Nov 17 00:00:00 EST 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1286878

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

Additional Journal Information:: Journal Volume: 119; Journal Issue: 49; Journal ID: ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY

Citation Formats


                    Miskowiec, Andrew J., Kirkegaard, Marie C., Huq, Ashfia, Mamontov, Eugene, Herwig, Kenneth W., Trowbridge, Lee D., Rondinone, Adam Justin, and Anderson, Brian B. Structural Phase Transitions and Water Dynamics in Uranyl Fluoride Hydrates.  United States: N. p., 2015. 
Web.  doi:10.1021/acs.jpca.5b09296.

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                    Miskowiec, Andrew J., Kirkegaard, Marie C., Huq, Ashfia, Mamontov, Eugene, Herwig, Kenneth W., Trowbridge, Lee D., Rondinone, Adam Justin, & Anderson, Brian B. Structural Phase Transitions and Water Dynamics in Uranyl Fluoride Hydrates.  United States.  https://doi.org/10.1021/acs.jpca.5b09296

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                    Miskowiec, Andrew J., Kirkegaard, Marie C., Huq, Ashfia, Mamontov, Eugene, Herwig, Kenneth W., Trowbridge, Lee D., Rondinone, Adam Justin, and Anderson, Brian B. Tue .  
"Structural Phase Transitions and Water Dynamics in Uranyl Fluoride Hydrates".  United States.  https://doi.org/10.1021/acs.jpca.5b09296.  https://www.osti.gov/servlets/purl/1286878.

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@article{osti_1286878,

  title        = {Structural Phase Transitions and Water Dynamics in Uranyl Fluoride Hydrates},

  author       = {Miskowiec, Andrew J. and Kirkegaard, Marie C. and Huq, Ashfia and Mamontov, Eugene and Herwig, Kenneth W. and Trowbridge, Lee D. and Rondinone, Adam Justin and Anderson, Brian B.},

  abstractNote = {We report a novel production method for uranium oxy uoride [(UO2)7F14(H2O)7] 4H2O, referred to as structure D. Structure D is produced as a product of hydrating anhydrous uranyl uoride, UO2F2, through the gas phase at ambient temperatures fol- lowed by desiccation by equilibration with a dry environment. We follow the structure of [(UO2)7F14(H2O)7] 4H2O through an intermediate, liquid-like phase, wherein the coordination number of the uranyl ion is reduced to 5 (from 6 in the anhydrous struc- ture), and a water molecule binds as an equatorial ligand to the uranyl ion. Quasielas- tic neutron scattering results compare well with previous measurements of mineral hydrates. The two groups of structurally distinct water molecules in D perform re- stricted motion on a length scale commensurate with the O{H bond (r = 0.92 A). The more tightly bound equatorial ligand waters rotate slower (Dr = 2.2 ps-1) than their hydrogen-bonded partners (Dr = 28.7 ps-1).},

  doi          = {10.1021/acs.jpca.5b09296},

  journal      = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},

  number       = 49,

  volume       = 119,

  place        = {United States},

  year         = {Tue Nov 17 00:00:00 EST 2015},

  month        = {Tue Nov 17 00:00:00 EST 2015}

}

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Works referencing / citing this record:

Analysis of Water Coupling in Inelastic Neutron Spectra of Uranyl Fluoride
journal, July 2019

Miskowiec, Andrew; Niedziela, J. L.; Kirkegaard, Marie C.
Scientific Reports, Vol. 9, Issue 1
DOI: 10.1038/s41598-019-46675-x

A NanoSIMS 50 L Investigation into Improving the Precision and Accuracy of the 235U/238U Ratio Determination by Using the Molecular 235U16O and 238U16O Secondary Ions
journal, May 2019

Zirakparvar, N.; Hexel, Cole; Miskowiec, Andrew
Minerals, Vol. 9, Issue 5
DOI: 10.3390/min9050307

Analysis of Water Coupling in Inelastic Neutron Spectra of Uranyl Fluoride
journal, July 2019

Miskowiec, Andrew; Niedziela, J. L.; Kirkegaard, Marie C.
Scientific Reports, Vol. 9, Issue 1
DOI: 10.1038/s41598-019-46675-x

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Title: Structural Phase Transitions and Water Dynamics in Uranyl Fluoride Hydrates

Abstract

Citation Formats

Structure and Spectra of UO 2 F 2 and Its Hydrated Species journal, September 2001

Crystal chemical studies of the 5 f -series of elements. III. A study of the disorder in the crystal structure of anhydrous uranyl fluoride journal, December 1948

Uranyl Ion Coordination journal, July 1963

Time-dependent water dynamics in hydrated uranyl fluoride journal, September 2015

Study of the dehydration process of uranyl difluoride hydrates stable under usual conditions of temperature, pressure and atmospheric moisture journal, August 1998

A time-of-flight backscattering spectrometer at the Spallation Neutron Source, BASIS journal, August 2011

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Crystal chemical studies of the 5 f -series of elements. XXIII. On the crystal chemistry of uranyl compounds and of related compounds of transuranic elements journal, December 1954

The crystal structure of anhydrous UO 2 F 2 journal, October 1970

EXPGUI , a graphical user interface for GSAS journal, April 2001

Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods journal, November 2012

Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry journal, July 2001

Theoretical Investigation of Uranyl Dihydroxide: Oxo Ligand Exchange, Water Catalysis, and Vibrational Spectra journal, September 2005

QM/MM study of aqueous solvation of the uranyl fluoride [UO2F42?] complex journal, January 2003

Experimental Coordination Environment of Uranyl(VI) in Aqueous Solution journal, April 2004

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Rates and Mechanism of Fluoride and Water Exchange in UO 2 F 5 3- and [UO 2 F 4 (H 2 O)] 2- Studied by NMR Spectroscopy and Wave Function Based Methods journal, October 2002

Structure and stability of aquotetrafluorouranyl(VI) in the solid state — Density functional study of [UO 2 F 4 (H 2 O)][NMe 4 ] 2 ·2H 2 O , journal, July 2009

Structures of uranyl peroxide hydrates: a first-principles study of studtite and metastudtite journal, January 2012

Layered uranium( vi ) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO 2 (OH) 2 journal, January 2014

Van der Waals Density Functional for General Geometries journal, June 2004

Translational and rotational dynamics of water in mesoporous silica materials: MCM-41-S and MCM-48-S journal, August 2003

Quasielastic incoherent neutron scattering study of the rotational dynamics of the water molecules in analcime journal, November 1994

DYNAMICAL PROPERTIES OF THE Li + , 3H 2 O HYDRATE IN THE INTERLAMELLAR SPACE OF A SWELLING CLAY journal, September 1984

Arrangement and Dynamics of Water in Natural Zeolites journal, June 1988

Neutron spectroscopy of water dynamics in NaX and NaA zeolites journal, April 2008

Diffusional and vibrational dynamics of water in NaA zeolites by neutron and Fourier transform infrared spectroscopy journal, October 2004

The dynamics of H2O in minerals journal, July 1996

Neutron Scattering from a Liquid on a Jump Diffusion Model journal, February 1961

The librational and vibrational spectra of water in natrolite, Na2Al2Si3O10·2H2O compared with ab-initio calculations journal, August 1998

Analysis of Water Coupling in Inelastic Neutron Spectra of Uranyl Fluoride journal, July 2019

A NanoSIMS 50 L Investigation into Improving the Precision and Accuracy of the 235U/238U Ratio Determination by Using the Molecular 235U16O and 238U16O Secondary Ions journal, May 2019

Analysis of Water Coupling in Inelastic Neutron Spectra of Uranyl Fluoride journal, July 2019

Structure and Spectra of UO ₂ F ₂ and Its Hydrated Species
journal, September 2001

Crystal chemical studies of the 5 f -series of elements. III. A study of the disorder in the crystal structure of anhydrous uranyl fluoride
journal, December 1948

Uranyl Ion Coordination
journal, July 1963

Time-dependent water dynamics in hydrated uranyl fluoride
journal, September 2015

Study of the dehydration process of uranyl difluoride hydrates stable under usual conditions of temperature, pressure and atmospheric moisture
journal, August 1998

A time-of-flight backscattering spectrometer at the Spallation Neutron Source, BASIS
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The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS
journal, September 2012

Crystal chemical studies of the 5 f -series of elements. XXIII. On the crystal chemistry of uranyl compounds and of related compounds of transuranic elements
journal, December 1954

The crystal structure of anhydrous UO ₂ F ₂
journal, October 1970

EXPGUI , a graphical user interface for GSAS
journal, April 2001

Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods
journal, November 2012

Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry
journal, July 2001

Theoretical Investigation of Uranyl Dihydroxide: Oxo Ligand Exchange, Water Catalysis, and Vibrational Spectra
journal, September 2005

QM/MM study of aqueous solvation of the uranyl fluoride [UO2F42?] complex
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Experimental Coordination Environment of Uranyl(VI) in Aqueous Solution
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Covalency in the uranyl ion: A polarized x-ray spectroscopic study
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Electronic Structure and Bonding in Actinyl Ions and their Analogs
journal, May 2007

Incoherent scattering law for neutron quasi-elastic scattering in liquid crystals
journal, October 1975

Electronic structure and chemical bonding properties of UO2F2 from first principles
journal, August 2009

Rates and Mechanism of Fluoride and Water Exchange in UO ₂ F ₅ ^3- and [UO ₂ F ₄ (H ₂ O)] ^2- Studied by NMR Spectroscopy and Wave Function Based Methods
journal, October 2002

Structure and stability of aquotetrafluorouranyl(VI) in the solid state — Density functional study of [UO ₂ F ₄ (H ₂ O)][NMe ₄ ] ₂ ·2H ₂ O ^,
journal, July 2009

Structures of uranyl peroxide hydrates: a first-principles study of studtite and metastudtite
journal, January 2012

Layered uranium( vi ) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO ₂ (OH) ₂
journal, January 2014

Van der Waals Density Functional for General Geometries
journal, June 2004

Translational and rotational dynamics of water in mesoporous silica materials: MCM-41-S and MCM-48-S
journal, August 2003

Quasielastic incoherent neutron scattering study of the rotational dynamics of the water molecules in analcime
journal, November 1994

DYNAMICAL PROPERTIES OF THE Li ⁺ , 3H ₂ O HYDRATE IN THE INTERLAMELLAR SPACE OF A SWELLING CLAY
journal, September 1984

Arrangement and Dynamics of Water in Natural Zeolites
journal, June 1988

Neutron spectroscopy of water dynamics in NaX and NaA zeolites
journal, April 2008

Diffusional and vibrational dynamics of water in NaA zeolites by neutron and Fourier transform infrared spectroscopy
journal, October 2004

The dynamics of H2O in minerals
journal, July 1996

Neutron Scattering from a Liquid on a Jump Diffusion Model
journal, February 1961

The librational and vibrational spectra of water in natrolite, Na2Al2Si3O10·2H2O compared with ab-initio calculations
journal, August 1998

Analysis of Water Coupling in Inelastic Neutron Spectra of Uranyl Fluoride
journal, July 2019

A NanoSIMS 50 L Investigation into Improving the Precision and Accuracy of the 235U/238U Ratio Determination by Using the Molecular 235U16O and 238U16O Secondary Ions
journal, May 2019

Analysis of Water Coupling in Inelastic Neutron Spectra of Uranyl Fluoride
journal, July 2019