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

https://doi.org/10.1021/jp302549s
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What this work says

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

inferredcites →https://doi.org/10.1002/anie.199210901openalex-snapshot
A Remarkable Change in Framework Cation Positions upon Lithium Exchange: the Crystal Structure of LiMnPO4(OH)
inferredcites →https://doi.org/10.1002/mrc.1639openalex-snapshot
6/7Li NMR study of the Li1–zNi1+zO2 phases
inferredcites →https://doi.org/10.1007/s00723-007-0032-1openalex-snapshot
Covalency Measurements via NMR in Lithium Metal Phosphates
inferredcites →https://doi.org/10.1016/0038-1098(65)90287-5openalex-snapshot
Theory of ultrasonic attenuation and second sound in insulators
inferredcites →https://doi.org/10.1016/0038-1098(94)90038-8openalex-snapshot
Cobalt segregation in the LiNi1−yCoyO2 solid solution: A preliminary 7Li NMR study
inferredcites →https://doi.org/10.1016/0927-0256(96)00008-0openalex-snapshot
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
inferredcites →https://doi.org/10.1016/j.ssc.2004.07.055openalex-snapshot
The electronic structure and band gap of LiFePO4 and LiMnPO4
inferredcites →https://doi.org/10.1016/j.ssi.2004.02.006openalex-snapshot
X-ray diffraction and 7Li nuclear magnetic resonance studies of iron- and cobalt-substituted LiNiO2 prepared from inorganic transition metal nitrates
inferredcites →https://doi.org/10.1016/j.ssnmr.2011.11.001openalex-snapshot
NMR study of the LiMnPO4·OH and MPO4·H2O (M=Mn, V) homeotypic phases and DFT calculations
inferredcites →https://doi.org/10.1016/s0010-4655(02)00206-0openalex-snapshot
Electronic structure calculations of solids using the WIEN2k package for material sciences
inferredcites →https://doi.org/10.1016/s0167-2738(99)00335-5openalex-snapshot
Evidence for structural defects in non-stoichiometric HT-LiCoO2: electrochemical, electronic properties and 7Li NMR studies
inferredcites →https://doi.org/10.1021/cm011623uopenalex-snapshot
6Li MAS NMR Studies of the Local Structure and Electrochemical Properties of Cr-doped Lithium Manganese and Lithium Cobalt Oxide Cathode Materials for Lithium-Ion Batteries
inferredcites →https://doi.org/10.1021/cm0508773openalex-snapshot
6Li NMR Studies of Cation Disorder and Transition Metal Ordering in Li[Ni1/3Mn1/3Co1/3]O2 Using Ultrafast Magic Angle Spinning
inferredcites →https://doi.org/10.1021/cm070324nopenalex-snapshot
DFT Modeling of NMR Contact Shift Mechanism in the Ideal LiNi2O4 Spinel and Application to Thermally Treated Layered Li0.5NiO2
inferredcites →https://doi.org/10.1021/cm103193aopenalex-snapshot
Li2FeSiO4 Polymorphs Probed by 6Li MAS NMR and 57Fe Mössbauer Spectroscopy
inferredcites →https://doi.org/10.1021/cm901402uopenalex-snapshot
Study of Lithium Dynamics in Monoclinic Li 3 Fe 2 (PO 4 ) 3 using 6 Li VT and 2D Exchange MAS NMR Spectroscopy
inferredcites →https://doi.org/10.1021/cm903370zopenalex-snapshot
Structural and Electrochemical Study of a New Crystalline Hydrated Iron(III) Phosphate FePO 4 ·H 2 O Obtained from LiFePO 4 (OH) by Ion Exchange
inferredcites →https://doi.org/10.1021/cr020734popenalex-snapshot
NMR Studies of Cathode Materials for Lithium-Ion Rechargeable Batteries
inferredcites →https://doi.org/10.1021/ic00089a027openalex-snapshot
Synthesis, Structure, and Properties of Two New Vanadium(III) Phosphates: VPO4.cntdot.H2O and V1.23(PO4)(OH)0.69(H2O)0.31.cntdot.0.33H2O
inferredcites →https://doi.org/10.1021/ic00111a026openalex-snapshot
6Li and 7Li NMR in the LiNi1-yCoyO2 Solid Solution (0 .ltoreq. y .ltoreq. 1)
inferredcites →https://doi.org/10.1021/ic00268a025openalex-snapshot
Structure of manganese(3+) phosphate monohydrate by synchrotron x-ray powder diffraction
inferredcites →https://doi.org/10.1021/ja050697uopenalex-snapshot
Short- and Long-Range Order in the Positive Electrode Material, Li(NiMn)0.5O2: A Joint X-ray and Neutron Diffraction, Pair Distribution Function Analysis and NMR Study
inferredcites →https://doi.org/10.1021/ja102678ropenalex-snapshot
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
inferredcites →https://doi.org/10.1021/jp003832sopenalex-snapshot
59Co and 6,7Li MAS NMR in Polytypes O2 and O3 of LiCoO2
inferredcites →https://doi.org/10.1021/jp057015+openalex-snapshot
7Li NMR and Two-Dimensional Exchange Study of Lithium Dynamics in Monoclinic Li3V2(PO4)3
inferredcites →https://doi.org/10.1021/jp077254sopenalex-snapshot
6 Li{ 31 P} Rotational-Echo, Double-Resonance Studies of Lithium Ion Site Dynamics in Li 3 V 2 (PO 4 ) 3
inferredcites →https://doi.org/10.1021/jp106871zopenalex-snapshot
Analysis of the 7Li NMR signals in the Monoclinic Li3Fe2(PO4)3 and Li3V2(PO4)3 Phases
inferredcites →https://doi.org/10.1021/jp204767copenalex-snapshot
Multinuclear NMR and DFT Calculations on the LiFePO4·OH and FePO4·H2O Homeotypic Phases
inferredcites →https://doi.org/10.1021/jp911364wopenalex-snapshot
Transferred Hyperfine Interaction between a Tetrahedral Transition Metal and Tetrahedral Lithium: Li6CoO4
inferredcites →https://doi.org/10.1039/a900016jopenalex-snapshot
The insulator-metal transition upon lithium deintercalation from LiCoO2: electronic properties and 7Li NMR study
inferredcites →https://doi.org/10.1039/b006179oopenalex-snapshot
7Li MAS NMR study of electrochemically deintercalated LixNi0.30Co0.70O2 phases: evidence of electronic and ionic mobility, and redox processes
inferredcites →https://doi.org/10.1039/b922640kopenalex-snapshot
The structure of tavorite LiFePO4(OH) from diffraction and GGA + U studies and its preliminary electrochemical characterization
inferredcites →https://doi.org/10.1039/b926838copenalex-snapshot
Synthesis of Li4V(PO4)2F2 and 6,7Li NMR studies of its lithium ion dynamics
inferredcites →https://doi.org/10.1039/c003065aopenalex-snapshot
6Li MAS NMR spectroscopy and first-principles calculations as a combined tool for the investigation of Li2MnSiO4 polymorphs
inferredcites →https://doi.org/10.1039/c39940001719openalex-snapshot
A 6Li and 7Li MAS NMR study of the spinel-type manganese oxide LiMn2O4 and the rock salt-type manganese oxide Li2MnO3
inferredcites →https://doi.org/10.1103/physrevb.50.17953openalex-snapshot
Projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.59.1758openalex-snapshot
From ultrasoft pseudopotentials to the projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.67.174103openalex-snapshot
Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations
inferredcites →https://doi.org/10.1107/s0021889811038970openalex-snapshot
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
inferredcites →https://doi.org/10.1149/1.1503075openalex-snapshot
Lithium Electrochemical Deintercalation from O2-LiCoO[sub 2]
inferredcites →https://doi.org/10.1149/1.1737711openalex-snapshot
Local Structure and Cation Ordering in O3 Lithium Nickel Manganese Oxides with Stoichiometry Li[Ni[sub x]Mn[sub (2−x)/3]Li[sub (1−2x)/3]]O[sub 2]
inferredcites →https://doi.org/10.1149/1.1837571openalex-snapshot
Phospho‐olivines as Positive‐Electrode Materials for Rechargeable Lithium Batteries

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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A Combined Solid-State 1h, 13c, 17o Nmr and Periodic Dft Study of Hyperfine Coupling Tensors in Paramagnetic Copper(Ii) Compounds
inferred← citeshttps://doi.org/10.1007/978-1-4471-5677-2_3openalex-snapshot
Molecular Dynamics Simulations of Electrochemical Energy Storage Devices
inferred← citeshttps://doi.org/10.1016/j.cplett.2019.136779openalex-snapshot
Optimizing the U value for DFT+U calculation of paramagnetic solid-state NMR shifts by double Fermi-contact-shift verification
inferred← citeshttps://doi.org/10.1016/j.ssnmr.2019.07.001openalex-snapshot
Combining density functional theory and 23Na NMR to characterize Na2FePO4F as a potential sodium ion battery cathode
inferred← citeshttps://doi.org/10.1016/j.ssnmr.2024.101945openalex-snapshot
A combined solid-state 1H, 13C, 17O NMR and periodic DFT study of hyperfine coupling tensors in paramagnetic copper(II) compounds
inferred← citeshttps://doi.org/10.1021/acs.chemmater.2c00295openalex-snapshot
Controlling the Cathodic Potential of KVPO4F through Oxygen Substitution
inferred← citeshttps://doi.org/10.1021/acs.chemmater.2c01055openalex-snapshot
Structure and Electronic Structure Evolution of P2-NaxCoO2 Phases from X-ray Diffraction and 23Na Magic Angle Spinning Nuclear Magnetic Resonance
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00394openalex-snapshot
DFT-Assisted Solid-State NMR Characterization of Defects in Li 2 MnO 3
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.jpcc.6b11747openalex-snapshot
Understanding Local Defects in Li-Ion Battery Electrodes through Combined DFT/NMR Studies: Application to LiVPO4F
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/acsaem.2c02379openalex-snapshot
Self-Discharge Mechanism of High-Voltage KVPO4F for K-Ion Batteries
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/ic5007555openalex-snapshot
High-Resolution Solid-State Oxygen-17 NMR of Actinide-Bearing Compounds: An Insight into the 5f Chemistry
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/c6ta03339copenalex-snapshot
Structural and electrochemical studies of a new Tavorite composition: LiVPO 4 OH
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/10.1088/0965-0393/21/7/074003openalex-snapshot
Effects of Li-ion vacancies on the ionic conduction mechanism of LiMgSO4F
inferred← citeshttps://doi.org/10.70675/29f36893z7c5az4d8aza796z63ce3ec29a5aopenalex-snapshot
Crystal chemistry of vanadium phosphates as positive electrode materials for Li-ion and Na-ion batteries
inferred← citeshttps://doi.org/10.70675/a04620bezda02z4d59zabf9z84fbead3a78aopenalex-snapshot
Ex situ and in situ NMR spectroscopy and imaging for electrochemical energy storage
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