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Linking Local Environments and Hyperfine Shifts: A Combined Experimental and Theoretical 31 P and 7 Li Solid-State NMR Study of Paramagnetic Fe(III) Phosphates

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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New Iron(III) Phosphate Phases: Crystal Structure and Electrochemical and Magnetic Properties.

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Covalency Measurements via NMR in Lithium Metal Phosphates

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Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

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66th meeting of the electrochemical society

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Olivine-type cathodes

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NMR Studies of Cathode Materials for Lithium-Ion Rechargeable Batteries

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New Iron(III) Phosphate Phases: Crystal Structure and Electrochemical and Magnetic Properties

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Extraction and quantification of polyphosphates in activated sludge from waste water treatment plants by 31P NMR spectroscopy

inferred← citeshttps://doi.org/10.1021/acs.chemmater.1c00248openalex-snapshot

Structural Origins of Voltage Hysteresis in the Na-Ion Cathode P2–Na 0.67 [Mg 0.28 Mn 0.72 ]O 2 : A Combined Spectroscopic and Density Functional Theory Study

inferred← citeshttps://doi.org/10.1021/acs.chemmater.2c00324openalex-snapshot

Unlocking New Redox Activity in Alluaudite Cathodes through Compositional Design

inferred← citeshttps://doi.org/10.1021/acs.chemmater.2c01916openalex-snapshot

Frustration and 120° Magnetic Ordering in the Layered Triangular Antiferromagnets AFe(PO3F)2 (A = K, (NH4)2Cl, NH4, Rb, and Cs)

inferred← citeshttps://doi.org/10.1021/acs.chemmater.3c00860openalex-snapshot

Graphite Anodes for Li-Ion Batteries: An Electron Paramagnetic Resonance Investigation

inferred← citeshttps://doi.org/10.1021/acs.chemmater.3c02180openalex-snapshot

Superstructure and Correlated Na+ Hopping in a Layered Mg-Substituted Sodium Manganate Battery Cathode are Driven by Local Electroneutrality

inferred← citeshttps://doi.org/10.1021/acs.chemmater.3c03103openalex-snapshot

Probing Jahn–Teller Distortions and Antisite Defects in LiNiO 2 with 7 Li NMR Spectroscopy and Density Functional Theory

inferred← citeshttps://doi.org/10.1021/acs.chemmater.4c01320openalex-snapshot

Strong Magnetic Exchange Interactions and Delocalized Mn–O States Enable High-Voltage Capacity in the Na-Ion Cathode P2–Na 0.67 [Mg 0.28 Mn 0.72 ]O 2

inferred← citeshttps://doi.org/10.1021/acs.chemmater.4c02798openalex-snapshot

Understanding the Beneficial Role of Transition-Metal Layer Na+ Substitution on the Structure and Electrochemical Properties of the P2-Layered Cathode Na2+xNi2–x/2TeO6

inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b00856openalex-snapshot

2H and 27Al Solid-State NMR Study of the Local Environments in Al-Doped 2-Line Ferrihydrite, Goethite, and Lepidocrocite

inferred← citeshttps://doi.org/10.1021/acs.chemmater.5c00084openalex-snapshot

Structural Elucidation of Na 2/3 NiO 2 , a Dynamically Stabilized Cathode Phase with Nickel Charge and Sodium Vacancy Ordering

inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b01091openalex-snapshot

Sodium Intercalation Mechanism of 3.8 V Class Alluaudite Sodium Iron Sulfate

inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b02539openalex-snapshot

Ex Situ 23Na Solid-State NMR Reveals the Local Na-Ion Distribution in Carbon-Coated Na2FePO4F during Electrochemical Cycling

inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b02797openalex-snapshot

Identifying the Distribution of Al 3+ in LiNi 0.8 Co 0.15 Al 0.05 O 2

inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b03074openalex-snapshot

Insights into the Nature and Evolution upon Electrochemical Cycling of Planar Defects in the β-NaMnO2 Na-Ion Battery Cathode: An NMR and First-Principles Density Functional Theory Approach

inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b03183openalex-snapshot

Materials’ Methods: NMR in Battery Research

inferred← citeshttps://doi.org/10.1021/acs.chemmater.7b04314openalex-snapshot

Structural Characterization of the Li-Ion Battery Cathode Materials LiTi x Mn2– x O4 (0.2 ≤ x ≤ 1.5): A Combined Experimental 7Li NMR and First-Principles Study

inferred← citeshttps://doi.org/10.1021/acs.chemmater.8b00747openalex-snapshot

Study of Defect Chemistry in the System La2–xSrxNiO4+δ by 17O Solid-State NMR Spectroscopy and Ni K-Edge XANES

inferred← citeshttps://doi.org/10.1021/acs.chemmater.8b03794openalex-snapshot

Short-Range Order and Unusual Modes of Nickel Redox in a Fluorine-Substituted Disordered Rocksalt Oxide Lithium-Ion Cathode

inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b03546openalex-snapshot

Density Functional Theory-Assisted 31P and 23Na Magic-Angle Spinning Nuclear Magnetic Resonance Study of the Na3V2(PO4)2F3–Na3V2(PO4)2FO2 Solid Solution: Unraveling Its Local and Electronic Structures

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c03237openalex-snapshot

Paramagnetic 7Li NMR Shifts and Magnetic Properties of Divalent Transition Metal Silylamide Ate Complexes [LiM{N(SiMe3)2}3] (M2+ = Mn, Fe, Co)

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b00089openalex-snapshot

What Happens to LiMnPO4 upon Chemical Delithiation?

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b00372openalex-snapshot

Synthesis and Physical Properties of the Oxofluoride Cu2(SeO3)F2

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b03417openalex-snapshot

Original Layered OP4-(Li,Na)xCoO2 Phase: Insights on Its Structure, Electronic Structure, and Dynamics from Solid State NMR

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00991openalex-snapshot

Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K

inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b04173openalex-snapshot

Correlation of Electrochemical Performance with Lithium Environments and Cation Dynamics in Li2(Mn1–yFey)P2O7 using 6Li Solid-State NMR

inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c03675openalex-snapshot

Investigating Local Structure in Fe-Containing Layered Double Hydroxides with 2H Solid-State NMR Spectroscopy

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b09645openalex-snapshot

Computation of NMR Shifts for Paramagnetic Solids Including Zero-Field-Splitting and Beyond-DFT Approaches. Application to LiMPO 4 (M = Mn, Fe, Co, Ni) and MPO 4 (M = Fe, Co)

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b00259openalex-snapshot

DFT-GIPAW 27Al NMR Simulations for Intermetallics: Accuracy Issues and Magnetic Screening Mechanisms

inferred← citeshttps://doi.org/10.1021/acsnano.4c01831openalex-snapshot

Ion Dynamics at the Intermediate Charging State of the Sodium Vanadium Fluorophosphate Cathode

inferred← citeshttps://doi.org/10.1021/acsomega.8b00763openalex-snapshot

Electrochemical Performance of Nanosized Disordered LiVOPO4

inferred← citeshttps://doi.org/10.1021/acsphyschemau.3c00019openalex-snapshot

Structure Determination and Refinement of Paramagnetic Materials by Solid-State NMR

inferred← citeshttps://doi.org/10.1021/cm200205nopenalex-snapshot

Citric Acid- and Ammonium-Mediated Morphological Transformations of Olivine LiFePO4 Particles

inferred← citeshttps://doi.org/10.1021/cm2003929openalex-snapshot

Insight into the Local Magnetic Environments and Deuteron Mobility in Jarosite (AFe3(SO4)2(OD,OD2)6, A = K, Na, D3O) and Hydronium Alunite ((D3O)Al3(SO4)2(OD)6), from Variable-Temperature 2H MAS NMR Spectroscopy

inferred← citeshttps://doi.org/10.1021/cm2026619openalex-snapshot

Crystal Structure, Physical Properties, and Electrochemistry of Copper Substituted LiFePO4 Single Crystals

inferred← citeshttps://doi.org/10.1021/cm300662mopenalex-snapshot

New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations

inferred← citeshttps://doi.org/10.1021/cm400201topenalex-snapshot

Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials

inferred← citeshttps://doi.org/10.1021/cm400805qopenalex-snapshot

Sidorenkite (Na3MnPO4CO3): A New Intercalation Cathode Material for Na-Ion Batteries

inferred← citeshttps://doi.org/10.1021/cm403855topenalex-snapshot

Identifying the Critical Role of Li Substitution in P2− Na x (Li y Ni z Mn 1−y−z )O 2 (0 < x, y, z < 1) Intercalation Cathode Materials for High-Energy Na-Ion Batteries

inferred← citeshttps://doi.org/10.1021/cr300108aopenalex-snapshot

First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

inferred← citeshttps://doi.org/10.1021/cr3001862openalex-snapshot

Polyanionic (Phosphates, Silicates, Sulfates) Frameworks as Electrode Materials for Rechargeable Li (or Na) Batteries

inferred← citeshttps://doi.org/10.1021/es504648dopenalex-snapshot

Characterizing Phosphorus Speciation of Chesapeake Bay Sediments Using Chemical Extraction, 31P NMR, and X-ray Absorption Fine Structure Spectroscopy

inferred← citeshttps://doi.org/10.1021/ic401757zopenalex-snapshot

31P Magic Angle Spinning NMR Study of Flux-Grown Rare-Earth Element Orthophosphate (Monazite/Xenotime) Solid Solutions: Evidence of Random Cation Distribution from Paramagnetically Shifted NMR Resonances

inferred← citeshttps://doi.org/10.1021/ic402354ropenalex-snapshot

Solid State 13C and 2H NMR Investigations of Paramagnetic [Ni(II)(acac)2L2] Complexes

inferred← citeshttps://doi.org/10.1021/ja2053557openalex-snapshot

Defects in Doped LaGaO3 Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics

inferred← citeshttps://doi.org/10.1021/ja209600mopenalex-snapshot

Isotropic High Field NMR Spectra of Li-Ion Battery Materials with Anisotropy >1 MHz

inferred← citeshttps://doi.org/10.1021/ja300868eopenalex-snapshot

Electronic Spin Transition in Nanosize Stoichiometric Lithium Cobalt Oxide

inferred← citeshttps://doi.org/10.1021/ja306876uopenalex-snapshot

Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations

inferred← citeshttps://doi.org/10.1021/jacs.2c02927openalex-snapshot

17O NMR Spectroscopy in Lithium-Ion Battery Cathode Materials: Challenges and Interpretation

inferred← citeshttps://doi.org/10.1021/jacs.6b05747openalex-snapshot

Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via 17O NMR and DFT Calculations

inferred← citeshttps://doi.org/10.1021/jacs.6b07348openalex-snapshot

Probing Oxide-Ion Mobility in the Mixed Ionic–Electronic Conductor La2NiO4+δ by Solid-State 17O MAS NMR Spectroscopy

inferred← citeshttps://doi.org/10.1021/jacs.6c01081openalex-snapshot

Structure and Dynamics of Paramagnetic Iron(II) Sites from the DFT-Assisted Solid-State NMR of Molecular and Surface Species

inferred← citeshttps://doi.org/10.1021/jacs.6c07045openalex-snapshot

A Statistical Mechanical Framework for Predicting Fermi Contact NMR Shifts

inferred← citeshttps://doi.org/10.1021/jacs.7b10148openalex-snapshot

Probing Interactions of N-Donor Molecules with Open Metal Sites within Paramagnetic Cr-MIL-101: A Solid-State NMR Spectroscopic and Density Functional Theory Study

inferred← citeshttps://doi.org/10.1021/jacs.9b06669openalex-snapshot

Ionic and Electronic Conduction in TiNb2O7

inferred← citeshttps://doi.org/10.1021/jp204767copenalex-snapshot

Multinuclear NMR and DFT Calculations on the LiFePO4·OH and FePO4·H2O Homeotypic Phases

inferred← citeshttps://doi.org/10.1021/jp302549sopenalex-snapshot

A DFT-Based Analysis of the NMR Fermi Contact Shifts in Tavorite-like LiMPO4·OH and MPO4·H2O (M = Fe, Mn, V)

inferred← citeshttps://doi.org/10.1021/jp304762fopenalex-snapshot

Simulation of NMR Fermi Contact Shifts for Lithium Battery Materials: The Need for an Efficient Hybrid Functional Approach

inferred← citeshttps://doi.org/10.1021/jp304767dopenalex-snapshot

Cooperative Mechanism for the Diffusion of Li+Ions in LiMgSO4F

inferred← citeshttps://doi.org/10.1021/jp310935jopenalex-snapshot

Structural Evolution of Li2Fe1-yMnySiO4 (y = 0, 0.2, 0.5, 1) Cathode Materials for Li-Ion Batteries upon Electrochemical Cycling

inferred← citeshttps://doi.org/10.1021/jp407510hopenalex-snapshot

An Improved Understanding of Li+ Hopping Pathways and Rates in Li3Fe2(PO4)3 Using Selective Inversion 6Li NMR Spectroscopy

inferred← citeshttps://doi.org/10.1021/jp409969gopenalex-snapshot

Electron Localization of Polyoxomolybdates with ε-Keggin Structure Studied by Solid-State 95Mo NMR and DFT Calculation

inferred← citeshttps://doi.org/10.1021/jp5039909openalex-snapshot

Local Structure and Spin State of Cobalt Ion at Defect in Lithium Overstoichiometric LiCoO 2 As Studied by 6/7 Li Solid-State NMR Spectroscopy

inferred← citeshttps://doi.org/10.1038/s41560-023-01211-0openalex-snapshot

Delocalized electron holes on oxygen in a battery cathode

inferred← citeshttps://doi.org/10.1039/9781837673179-00707openalex-snapshot

Application of Magnetic Resonance in Lithium- and Sodium-ion Batteries

inferred← citeshttps://doi.org/10.1039/9781839160097-00001openalex-snapshot

NMR Principles of Paramagnetic Materials

inferred← citeshttps://doi.org/10.1039/9781839160097-00211openalex-snapshot

NMR Studies on Polyanion-type Cathode Materials for LIBs/NIBs

inferred← citeshttps://doi.org/10.1039/9781839167287-00091openalex-snapshot

NMR of Organic Linkers in MOFs and COFs

inferred← citeshttps://doi.org/10.1039/9781849734851-00038openalex-snapshot

Theoretical and physical aspects of nuclear shielding

inferred← citeshttps://doi.org/10.1039/9781849734851-00244openalex-snapshot

Solid state NMR spectroscopy

inferred← citeshttps://doi.org/10.1039/c0jm04197aopenalex-snapshot

Effect of ball-milling and lithium insertion on the lithium mobility and structure of Li3Fe2(PO4)3

inferred← citeshttps://doi.org/10.1039/c1ee02093eopenalex-snapshot

Phosphate adsorption on the iron oxyhydroxides goethite (α-FeOOH), akaganeite (β-FeOOH), and lepidocrocite (γ-FeOOH): a 31P NMR Study

inferred← citeshttps://doi.org/10.1039/c2cp43445hopenalex-snapshot

High-resolution solid-state 13C NMR spectroscopy of the paramagnetic metal–organic frameworks, STAM-1 and HKUST-1

inferred← citeshttps://doi.org/10.1039/c2jm16436aopenalex-snapshot

Degradation and (de)lithiation processes in the high capacity battery material LiFeBO3

inferred← citeshttps://doi.org/10.1039/c3cs60199dopenalex-snapshot

Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties

inferred← citeshttps://doi.org/10.1039/c3ta13021eopenalex-snapshot

Preparation, structure and electrochemistry of LiFeBO 3 : a cathode material for Li-ion batteries

inferred← citeshttps://doi.org/10.1039/c4ta00934gopenalex-snapshot

Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFe x Co 1−x PO 4

inferred← citeshttps://doi.org/10.1039/c6cp06338aopenalex-snapshot

A systematic study of 25 Mg NMR in paramagnetic transition metal oxides: applications to Mg-ion battery materials

inferred← citeshttps://doi.org/10.1039/c6ta09601hopenalex-snapshot

Direct evidence for high Na + mobility and high voltage structural processes in P2-Na x [Li y Ni z Mn 1−y−z ]O 2 (x, y, z ≤ 1) cathodes from solid-state NMR and DFT calculations

inferred← citeshttps://doi.org/10.1039/c9cp00953aopenalex-snapshot

Blind spheres of paramagnetic dopants in solid state NMR

inferred← citeshttps://doi.org/10.1039/d0ta00121jopenalex-snapshot

Evolution of lithium ordering with (de)-lithiation in β-LiVOPO 4 : insights through solid-state NMR and first principles DFT calculations

inferred← citeshttps://doi.org/10.1039/d1cp02763hopenalex-snapshot

Probing reaction processes and reversibility in Earth-abundant Na 3 FeF 6 for Na-ion batteries

inferred← citeshttps://doi.org/10.1039/d1sc01266eopenalex-snapshot

Phosphorus Kβ X-ray emission spectroscopy detects non-covalent interactions of phosphate biomolecules in situ

inferred← citeshttps://doi.org/10.1039/d2sc01306aopenalex-snapshot

A machine learning protocol for revealing ion transport mechanisms from dynamic NMR shifts in paramagnetic battery materials

inferred← citeshttps://doi.org/10.1039/d4cp00683fopenalex-snapshot

Delving into theoretical and computational considerations for accurate calculation of chemical shifts in paramagnetic transition metal systems using quantum chemical methods

inferred← citeshttps://doi.org/10.1039/d4fd00077copenalex-snapshot

Combined 7 Li NMR, density functional theory and operando synchrotron X-ray powder diffraction to investigate a structural evolution of cathode material LiFeV 2 O 7

inferred← citeshttps://doi.org/10.1039/d5ta01450fopenalex-snapshot

Structural complexity in a highly reversible “anion-redox” cathode

inferred← citeshttps://doi.org/10.1063/1.4795001openalex-snapshot

Frequency-stepped acquisition in nuclear magnetic resonance spectroscopy under magic angle spinning

inferred← citeshttps://doi.org/10.1080/10426507.2018.1528260openalex-snapshot

Alkyl chain length effects of hydroxyl-functionalized imidazolium ionic liquids in the ionothermal synthesis of LiFePO4

inferred← citeshttps://doi.org/10.1088/2515-7655/ac01efopenalex-snapshot

2021 roadmap for sodium-ion batteries

inferred← citeshttps://doi.org/10.1103/physrevb.95.054412openalex-snapshot

DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

inferred← citeshttps://doi.org/10.1103/physrevb.97.144421openalex-snapshot

Low-dimensional quantum magnetism in Cu ( NCS ) 2 : A molecular framework material

inferred← citeshttps://doi.org/10.1103/physrevb.99.205103openalex-snapshot

All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions

inferred← citeshttps://doi.org/10.1103/physrevmaterials.4.084412openalex-snapshot

Defect structure and property consequence when small Li+ ions meet BaTiO3

inferred← citeshttps://doi.org/10.1149/1945-7111/ac60ebopenalex-snapshot

Disrupting Sodium Ordering and Phase Transitions in a Layered Oxide Cathode

inferred← citeshttps://doi.org/10.1149/1945-7111/ad439bopenalex-snapshot

Exploring High-Voltage Sulfate Cathodes for Low-Temperature Thermal Batteries

inferred← citeshttps://doi.org/10.1149/2.0201514jesopenalex-snapshot

Review—Manganese-Based P2-Type Transition Metal Oxides as Sodium-Ion Battery Cathode Materials

inferred← citeshttps://doi.org/10.1149/2.060406jesopenalex-snapshot

Characterization of Bulk and Surface Chemical States on Electrochemically Cycled LiFePO4: A Solid State NMR Study

inferred← citeshttps://doi.org/10.1515/psr-2017-0155openalex-snapshot

Magnetic resonance spectroscopy approaches for electrochemical research

inferred← citeshttps://doi.org/10.2138/am-2018-6370openalex-snapshot

Toward the wider application of 29Si NMR spectroscopy to paramagnetic transition metal silicate minerals and glasses: Fe(II), Co(II), and Ni(II) silicates

inferred← citeshttps://doi.org/10.2138/am.2012.3933openalex-snapshot

Investigation of cation ordering in triclinic sodium birnessite via 23Na MAS NMR spectroscopy

inferred← citeshttps://doi.org/10.2138/rmg.2014.78.15openalex-snapshot

NMR Spectroscopy of Inorganic Earth Materials

inferred← citeshttps://doi.org/10.70675/06a7bee2zcbd0z4f8fz9e8fzd368fc877212openalex-snapshot

Crystal chemistry of polyanion vanadium fluorinated oxy-phosphates : From atomic local structure to electrochemical performance in Na-ion batteries

inferred← citeshttps://doi.org/10.70675/6bd21786z4f8ez4efczb5c2z88c718dfb868openalex-snapshot

RMN de matériaux paramagnétiques : mesures et modélisation

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