Neutron Instruments for Research in Coordination Chemistry

Xue, Zi-Ling Ben; Ramirez-Cuesta, Anibal J.; Brown, Craig M.; Calder, Stuart A.; Cao, Huibo; Chakoumakos, Bryan C.; Daemen, Luke L.; Huq, Ashfia; Kolesnikov, Alexander I.; Mamontov, Eugene; Podlesnyak, Andrey A.; Wang, Xiaoping

doi:10.1002/ejic.201801076

Title: Neutron Instruments for Research in Coordination Chemistry

Abstract

Here, neutron diffraction and spectroscopies offer unique insight into structures and properties of solids and molecular materials. All neutron instruments located at the various neutron sources are distinct, even if their designs are based on similar principles, and thus, are usually less familiar to the community than commercial X–ray diffractometers and optical spectrometers. Major neutron instruments in the USA, which are open to scientists around the world, and examples of their use in coordination chemistry research are presented here, along with a list of similar instruments at main neutron facilities in other countries. The reader may easily and quickly find from this mini–review an appropriate neutron instrument for research. The instruments include single–crystal and powder diffractometers to determine structures, inelastic neutron scattering (INS) spectrometers to probe magnetic and vibrational excitations, and quasielastic neutron scattering (QENS) spectrometers to study molecular dynamics such as methyl rotation on ligands. Key and unique features of the diffraction and neutron spectroscopies that are relevant to inorganic chemistry are reviewed.

Authors:

Xue, Zi-Ling Ben ^[1];

^[2]; Brown, Craig M. ^[3];

^[2];

^[2]; Daemen, Luke L. ^[2];

^[2];

^[2]

Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States); Univ. of Delaware, Newark, DE (United States)

Publication Date:: 2018-11-25

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

Sponsoring Org.:: USDOE

OSTI Identifier:: 1484103

Alternate Identifier(s):: OSTI ID: 1491766

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: European Journal of Inorganic Chemistry

Additional Journal Information:: Journal Volume: 2019; Journal Issue: 8; Journal ID: ISSN 1434-1948

Publisher:: ChemPubSoc Europe

Country of Publication:: United States

Language:: English

Subject:: 46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; Neutron Instruments; Single-Crystal Diffractometers; Powder Diffractometers; Inelastic Neutron Scattering (INS); Quasielastic Neutron Scattering (QENS)

Citation Formats


                    Xue, Zi-Ling Ben, Ramirez-Cuesta, Anibal J., Brown, Craig M., Calder, Stuart A., Cao, Huibo, Chakoumakos, Bryan C., Daemen, Luke L., Huq, Ashfia, Kolesnikov, Alexander I., Mamontov, Eugene, Podlesnyak, Andrey A., and Wang, Xiaoping. Neutron Instruments for Research in Coordination Chemistry.  United States: N. p., 2018. 
Web.  doi:10.1002/ejic.201801076.

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                    Xue, Zi-Ling Ben, Ramirez-Cuesta, Anibal J., Brown, Craig M., Calder, Stuart A., Cao, Huibo, Chakoumakos, Bryan C., Daemen, Luke L., Huq, Ashfia, Kolesnikov, Alexander I., Mamontov, Eugene, Podlesnyak, Andrey A., & Wang, Xiaoping. Neutron Instruments for Research in Coordination Chemistry.  United States.  https://doi.org/10.1002/ejic.201801076

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                    Xue, Zi-Ling Ben, Ramirez-Cuesta, Anibal J., Brown, Craig M., Calder, Stuart A., Cao, Huibo, Chakoumakos, Bryan C., Daemen, Luke L., Huq, Ashfia, Kolesnikov, Alexander I., Mamontov, Eugene, Podlesnyak, Andrey A., and Wang, Xiaoping. Sun .  
"Neutron Instruments for Research in Coordination Chemistry".  United States.  https://doi.org/10.1002/ejic.201801076.  https://www.osti.gov/servlets/purl/1484103.

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@article{osti_1484103,

  title        = {Neutron Instruments for Research in Coordination Chemistry},

  author       = {Xue, Zi-Ling Ben and Ramirez-Cuesta, Anibal J. and Brown, Craig M. and Calder, Stuart A. and Cao, Huibo and Chakoumakos, Bryan C. and Daemen, Luke L. and Huq, Ashfia and Kolesnikov, Alexander I. and Mamontov, Eugene and Podlesnyak, Andrey A. and Wang, Xiaoping},

  abstractNote = {Here, neutron diffraction and spectroscopies offer unique insight into structures and properties of solids and molecular materials. All neutron instruments located at the various neutron sources are distinct, even if their designs are based on similar principles, and thus, are usually less familiar to the community than commercial X–ray diffractometers and optical spectrometers. Major neutron instruments in the USA, which are open to scientists around the world, and examples of their use in coordination chemistry research are presented here, along with a list of similar instruments at main neutron facilities in other countries. The reader may easily and quickly find from this mini–review an appropriate neutron instrument for research. The instruments include single–crystal and powder diffractometers to determine structures, inelastic neutron scattering (INS) spectrometers to probe magnetic and vibrational excitations, and quasielastic neutron scattering (QENS) spectrometers to study molecular dynamics such as methyl rotation on ligands. Key and unique features of the diffraction and neutron spectroscopies that are relevant to inorganic chemistry are reviewed.},

  doi          = {10.1002/ejic.201801076},

  journal      = {European Journal of Inorganic Chemistry},

  number       = 8,

  volume       = 2019,

  place        = {United States},

  year         = {2018},

  month        = {11}

}

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journal, November 2014

Li, Peng; He, Yabing; Zhao, Yunfeng
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Wang, Zhe; Daemen, Luke L.; Cheng, Yongqiang
Chemistry - A European Journal
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Combining microscopic and macroscopic probes to untangle the single-ion anisotropy and exchange energies in an S = 1 quantum antiferromagnet
text, January 2017

Brambleby, Jamie; Manson, Jamie L.; Goddard, Paul A.
American Physical Society
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External magnetic field effects on a distorted kagome antiferromagnet
text, January 2008

Kim, J. -H.; Ji, S.; Lee, S. -H.
arXiv
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Structural and magnetic phase diagram of CeFeAsO1-xFx and its relationship to high-temperature superconductivity
text, January 2008

Zhao, Jun; Huang, Q.; de la Cruz, Clarina
arXiv
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High pressure floating zone growth and structural properties of ferrimagnetic quantum paraelectric BaFe$_{12}$O$_{19}$
text, January 2015

Cao, H. B.; Zhao, Z. Y.; Lee, M.
arXiv
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Bound spinons in an antiferromagnetic S=1/2 chain with a staggered field
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Kenzelmann, M.; Chen, Y.; Broholm, C.
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Neutron scattering from a coordination polymer quantum paramagnet
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Hong, Tao; Kenzelmann, M.; Turnbull, M. M.
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Works referencing / citing this record:

Spectroscopic Studies of the Magnetic Excitation and Spin‐Phonon Couplings in a Single‐Molecule Magnet
journal, November 2019

Stavretis, Shelby E.; Moseley, Duncan H.; Fei, Fan
Chemistry – A European Journal, Vol. 25, Issue 69
DOI: 10.1002/chem.201903635

Thermodynamic and kinetic studies of H ₂ and N ₂ binding to bimetallic nickel-group 13 complexes and neutron structure of a Ni(η ² -H ₂ ) adduct
journal, January 2019

Cammarota, Ryan C.; Xie, Jing; Burgess, Samantha A.
Chemical Science, Vol. 10, Issue 29
DOI: 10.1039/c9sc02018g

Neutron Scattering in Coordination Chemistry: Neutron Scattering in Coordination Chemistry
journal, February 2019

Stride, John A.; Queen, Wendy L.; Romerosa, Antonio
European Journal of Inorganic Chemistry, Vol. 2019, Issue 8
DOI: 10.1002/ejic.201900135

Ferromagnetic Ising chains in frustrated LnODCO ₃ : the influence of magnetic structure in magnetocaloric frameworks
journal, January 2019

Dixey, Richard J. C.; Stenning, Gavin B. G.; Manuel, Pascal
Journal of Materials Chemistry C, Vol. 7, Issue 42
DOI: 10.1039/c9tc04980k

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Combining microscopic and macroscopic probes to untangle the single-ion anisotropy and exchange energies in an $S = 1$ quantum antiferromagnet
journal, April 2017

Heterolytic Cleavage of Hydrogen by an Iron Hydrogenase Model: An Fe-H⋅⋅⋅H-N Dihydrogen Bond Characterized by Neutron Diffraction
journal, April 2014

Selective Binding of O ₂ over N ₂ in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites
journal, September 2011

Structural and magnetic phase diagram of CeFeAsO1− xFx and its relation to high-temperature superconductivity
journal, October 2008

Optimization study on structural analyses for the J-PARC mercury target vessel
journal, June 2018

Low-temperature vibrational dynamics of fused silica and binary silicate glasses
journal, February 2018

Magnetic structure and phase stability of the van der Waals bonded ferromagnet ${Fe}_{3 - x} {GeTe}_{2}$
journal, January 2016

Interplay of spin-orbit coupling and hybridization in ${Ca}_{3} {LiOsO}_{6}$ and ${Ca}_{3} {LiRuO}_{6}$
journal, November 2017

IN1-LAGRANGE – the new ILL instrument to explore vibration dynamics of complex materials
journal, November 2014

Spin-orbit-driven magnetic structure and excitation in the 5d pyrochlore Cd2Os2O7
journal, June 2016

Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study
journal, April 2009

Adsorption and Diffusion of H ₂ in the MOF Type Systems MIL-47(V) and MIL-53(Cr): A Combination of Microcalorimetry and QENS Experiments with Molecular Simulations
journal, April 2009

Experimental spin density in the high spin ground state of the Fe8pcl cluster
journal, October 2007

Structure and Stoichiometry in Supervalent Doped Li ₇ La ₃ Zr ₂ O ₁₂
journal, May 2015

DAVE: A Comprehensive Software Suite for the Reduction, Visualization, and Analysis of Low Energy Neutron Spectroscopic Data
journal, November 2009

Origin of the phase transition in IrTe $_{2}$ : Structural modulation and local bonding instability
journal, September 2013

Spin fluctuations and orbital ordering in quasi-one-dimensional α-Cu(dca)2(pyz) {dca=dicyanamide=N(CN)2−; pyz=pyrazine}, a molecular analogue of KCuF3
journal, January 2010

Open Metal Sites within Isostructural Metal-Organic Frameworks for Differential Recognition of Acetylene and Extraordinarily High Acetylene Storage Capacity at Room Temperature
journal, May 2010

Complex magnetic incommensurability and electronic charge transfer through the ferroelectric transition in multiferroic Co3TeO6
journal, July 2017

Wish: The New Powder and Single Crystal Magnetic Diffractometer on the Second Target Station
journal, April 2011

DEMAND, a Dimensional Extreme Magnetic Neutron Diffractometer at the High Flux Isotope Reactor
journal, December 2018

Chemical Bonding and Transport Properties in Clathrates-I with Cu–Zn–P Frameworks
journal, April 2018

MACS—a new high intensity cold neutron spectrometer at NIST
journal, January 2008

TOPAS and TOPAS-Academic : an optimization program integrating computer algebra and crystallographic objects written in C++
journal, February 2018

Water Adsorption in Porous Metal–Organic Frameworks and Related Materials
journal, March 2014

Quantum Tunneling of Water in Beryl: A New State of the Water Molecule
journal, April 2016

Observation of Cu2+–H2 Interactions in a Fully Desolvated Sodalite-Type Metal–Organic Framework
journal, February 2007

A Flexible Microporous Hydrogen-Bonded Organic Framework for Gas Sorption and Separation
journal, July 2015

Neutron scattering evidence for isolated spin- $\frac{1}{2}$ ladders in ${(C_{5} D_{12} N)}_{2} {CuBr}_{4}$
journal, September 2009

Dithiomethylether as a Ligand in the Hydrogenase H-Cluster
journal, April 2008

Hydrogen Storage in a Prototypical Zeolitic Imidazolate Framework-8
journal, May 2007

Open Metal Sites within Isostructural Metal-Organic Frameworks for Differential Recognition of Acetylene and Extraordinarily High Acetylene Storage Capacity at Room Temperature
journal, May 2010

Inelastic neutron scattering investigations of molecular nanomagnets
journal, October 2008

Powder diffraction with spin polarized neutrons
journal, March 2010

Stress levels and failure modes of tantalum-clad tungsten targets at ISIS
journal, August 2018

The high-resolution powder diffractometer at the high flux isotope reactor
journal, March 2010

Quasiparticle-continuum level repulsion in a quantum magnet
journal, November 2015

Increasing the Density of Adsorbed Hydrogen with Coordinatively Unsaturated Metal Centers in Metal−Organic Frameworks
journal, May 2008

Slow Magnetic Relaxations in Cobalt(II) Tetranitrate Complexes. Studies of Magnetic Anisotropy by Inelastic Neutron Scattering and High-Frequency and High-Field EPR Spectroscopy
journal, December 2016

Studies of an Enneanuclear Manganese Single-Molecule Magnet
journal, April 2005

Mantid—Data analysis and visualization package for neutron scattering and $μ$ SR experiments
journal, November 2014

Field induced spontaneous quasiparticle decay and renormalization of quasiparticle dispersion in a quantum antiferromagnet
journal, May 2017

Progress in Chemical-Looping Combustion and Reforming technologies
journal, April 2012

Detection of Antiferromagnetism by Neutron Diffraction
journal, October 1949

Single Ion Magnets from 3d to 5f: Developments and Strategies
journal, March 2018

Synthesis, crystal growth, structural and magnetic characterization of NH4MCl2(HCOO), M=(Fe, Co, Ni)
journal, April 2016

Methane Sorption in Nanoporous Metal−Organic Frameworks and First-Order Phase Transition of Confined Methane
journal, January 2009

A Tale of Two Sites: On Defining the Carrier Concentration in Garnet-Based Ionic Conductors for Advanced Li Batteries
journal, March 2015

Unit-cell refinement from powder diffraction scans
journal, December 1981

Quantum Oscillations of the Total Spin in a Heterometallic Antiferromagnetic Ring: Evidence from Neutron Spectroscopy
journal, April 2007

Controlling Pore Shape and Size of Interpenetrated Anion-Pillared Ultramicroporous Materials Enables Molecular Sieving of CO ₂ Combined with Ultrahigh Uptake Capacity
journal, April 2018

Breaking the Tetra-Coordinated Framework Rule: New Clathrate Ba ₈ M ₂₄ P _{28+ δ} ( M =Cu/Zn)
journal, January 2017

Vibrational spectroscopy with neutrons: Recent developments
journal, February 2018

VIVALDI—A thermal-neutron laue diffractometer for physics, chemistry and materials science
journal, January 2002

Finite-temperature scaling of spin correlations in a partially magnetized Heisenberg $S = \frac{1}{2}$ chain
journal, September 2015

Nanoscale Ni/Mn Ordering in the High Voltage Spinel Cathode LiNi _0.5 Mn _1.5 O ₄
journal, September 2016

Neutron Scattering and Spectroscopic Studies of Hydrogen Adsorption in Cr ₃ (BTC) ₂ —A Metal−Organic Framework with Exposed Cr ²⁺ Sites
journal, March 2011

Flexible–Robust Metal–Organic Framework for Efficient Removal of Propyne from Propylene
journal, June 2017

Optimized Separation of Acetylene from Carbon Dioxide and Ethylene in a Microporous Material
journal, June 2017

Double-Focusing Thermal Triple-Axis Spectrometer at the NCNR
journal, January 2012

Integrated Nano-Domains of Disordered and Ordered Spinel Phases in LiNi _0.5 Mn _1.5 O ₄ for Li-Ion Batteries
journal, July 2014

Effect of magnetic fields on the methyl rotation in a paramagnetic cobalt( ii ) complex. Quasielastic neutron scattering studies
journal, January 2018

Breaking the Tetra-Coordinated Framework Rule: New Clathrate Ba ₈ M ₂₄ P _{28+ δ} ( M =Cu/Zn)
journal, January 2017

Candidate Elastic Quantum Critical Point in ${LaCu}_{6 - x} {Au}_{x}$
journal, November 2016

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