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Title: Dynamic Lone Pairs and Fluoride-Ion Disorder in Cubic-BaSnF 4

Journal Article · · Journal of the American Chemical Society
 [1]; ORCiD logo [2];  [3]; ORCiD logo [4]; ORCiD logo [4];  [5];  [6]; ORCiD logo [2]; ORCiD logo [7]; ORCiD logo [8]
  1. Réseau sur le Stockage Electrochimique de l’Energie, RS2E, FR CNRS 3459, 80039 Amiens Cedex, France, Sorbonne Université, CNRS, Physicochimie des Electrolytes et Nanosystèmes Interfaciaux, UMR CNRS 8234, 75005 Paris, France, Laboratoire de Réactivité et de Chimie du Solides, UMR CNRS 7314, 80039 Amiens Cedex, France
  2. Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, United Kingdom, Quad One, Harwell Science and Innovation Campus, The Faraday Institution, Didcot OX11 0RA, United Kingdom
  3. Institut de Chimie de la Matière Condensée de Bordeaux, UMR CNRS 5026, 33608 Pessac, France
  4. Institut des Molécules et Matériaux du Mans, UMR CNRS 6283, Le Mans Université, 72085 Le Mans Cedex 9, France
  5. X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439, United States
  6. Laboratoire de Cristallographie et Sciences des Matériaux, CRISMAT, 14000 Caen, France
  7. Réseau sur le Stockage Electrochimique de l’Energie, RS2E, FR CNRS 3459, 80039 Amiens Cedex, France, Laboratoire de Réactivité et de Chimie du Solides, UMR CNRS 7314, 80039 Amiens Cedex, France
  8. Réseau sur le Stockage Electrochimique de l’Energie, RS2E, FR CNRS 3459, 80039 Amiens Cedex, France, Sorbonne Université, CNRS, Physicochimie des Electrolytes et Nanosystèmes Interfaciaux, UMR CNRS 8234, 75005 Paris, France

Not Available

Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
2202498
Alternate ID(s):
OSTI ID: 2204339
Journal Information:
Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 43 Vol. 145; ISSN 0002-7863
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (125)

Paradigms of frustration in superionic solid electrolytes
  • Wood, Brandon C.; Varley, Joel B.; Kweon, Kyoung E.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 379, Issue 2211 https://doi.org/10.1098/rsta.2019.0467
journal October 2021
Ion Migration Mechanisms in the Sodium Sulfide Solid Electrolyte Na3–xSb1–xWxS4 journal April 2022
Mismatch in cation size causes rapid anion dynamics in solid electrolytes: the role of the Arrhenius pre-factor journal January 2018
PbSn4F10: A new disordered fluorite-type fast ion conductor journal June 1988
Array programming with NumPy journal September 2020
Batteries based on fluoride shuttle journal October 2011
Cation polarizability from first-principles: Sn2+ journal November 2001
Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li 7 La 3 Zr 2 O 12 journal March 2016
On the Lithium Distribution in Halide Superionic Argyrodites by Halide Incorporation in Li7–xPS6–xClx journal July 2021
Modelling one- and two-dimensional solid-state NMR spectra: Modelling 1D and 2D solid-state NMR spectra journal December 2001
A new perspective on lone pair dynamics in halide perovskites journal May 2020
The atomic simulation environment—a Python library for working with atoms journal June 2017
Mechanochemically synthesized fluorides: local structures and ion transport journal January 2016
Dynamics of defects in superionic fluorites journal January 1990
Crystal Structural Framework of Lithium Super‐Ionic Conductors journal October 2019
Neutron diffraction study of β-SnF2 journal December 1980
Electronic properties of random alloys: Special quasirandom structures journal November 1990
Understanding Superionic Conductivity in Lithium and Sodium Salts of Weakly Coordinating Closo -Hexahalocarbaborate Anions journal January 2020
Correlating lattice distortions, ion migration barriers, and stability in solid electrolytes journal January 2019
Static disorder from lone-pair electrons in pyrochlores journal November 2002
Synthesis of Fast Fluoride-Ion-Conductive Fluorite-Type Ba1–xSbxF2+x (0.1 ≤ x ≤ 0.4): A Potential Solid Electrolyte for Fluoride-Ion Batteries journal May 2018
Synthese et etude des proprietes de conductivite ionique des phases appartenant aux systemes KBiF4  BiF3 et RbBiF4  BiF3 journal September 1980
First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb journal March 2003
Exploiting the paddle-wheel mechanism for the design of fast ion conductors journal January 2022
Multinuclear NMR studies of mixedCa1−xSrxF2crystals journal July 2008
Local Charge Inhomogeneity and Lithium Distribution in the Superionic Argyrodites Li 6 PS 5 X (X = Cl, Br, I) journal July 2020
Advances on fluorine ion conductors, basic and applied research journal September 1983
Mixed Alkaline-Earth Effect in the Metastable Anion Conductor Ba1–xCaxF2 (0 ≤ x ≤ 1): Correlating Long-Range Ion Transport with Local Structures Revealed by Ultrafast 19F MAS NMR journal November 2011
Rietveld refinement of Debye–Scherrer synchrotron X-ray data from Al 2 O 3 journal April 1987
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal February 2013
Measurement of sample temperatures under magic-angle spinning from the chemical shift and spin-lattice relaxation rate of 79Br in KBr powder journal January 2009
Lithium superionic conductors with corner-sharing frameworks journal March 2022
MSnF4 (M = Pb++, Ba++, Sr++) : Thermal expansion and phase transitions journal May 1979
Computing three-dimensional densities from force densities improves statistical efficiency journal August 2019
Origin of fast ion diffusion in super-ionic conductors journal June 2017
Born model calculation of defect energies in CaF2 journal May 1968
Review—Solid Electrolytes in Rechargeable Electrochemical Cells journal January 2015
Investigating the Li+ substructure and ionic transport in Li10GeP2−xSbxS12 (0 ≤ x ≤ 0.25) journal January 2023
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Classification of chemical bonds based on topological analysis of electron localization functions journal October 1994
Site distortions created by the stereoactive lone pair of Tin(II) in highly symmetric structures conference January 2016
Evidence for a Solid-Electrolyte Inductive Effect in the Superionic Conductor Li 10 Ge 1– x Sn x P 2 S 12 journal December 2020
Computer simulation study of defect formation and migration energy in calcium fluoride
  • Li, Kun-Dar; Xiao, H. Y.; Wang, L. M.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 266, Issue 12-13 https://doi.org/10.1016/j.nimb.2008.03.101
journal June 2008
Projector augmented-wave method journal December 1994
Investigation of anion disorder in PbF 2 at high temperatures by neutron diffraction journal July 1982
Ionic conductivity of fluorite-type fluorides journal August 1981
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Dynamic Stereochemical Activity of the Sn 2+ Lone Pair in Perovskite CsSnBr 3 journal September 2016
From ionic to superionic conductivity: The influence of cation order on sodium diffusion in Na3Zr2Si2PO12 journal May 2021
Polarization effects in the simulation of lead (II) fluoride journal November 1999
Point Defect Engineering Enabled the High Ionic Conductivity of BaSnF4 for Solid-State Fluoride-Ion Batteries at Room Temperature journal November 2022
Reduced variance analysis of molecular dynamics simulations by linear combination of estimators journal May 2021
EXAFS and molecular modelling studies of Rb1−xBixF1+2x journal May 1994
Exploring the potential energy landscape of glass-forming systems: from inherent structures via metabasins to macroscopic transport journal August 2008
Superionics: crystal structures and conduction processes journal June 2004
Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction journal December 2015
ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions journal May 2019
Cooperative excitations in superionic PbF 2
  • Mohn, Chris E.; Krynski, Marcin; Kob, Walter
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 379, Issue 2211 https://doi.org/10.1098/rsta.2019.0455
journal October 2021
Lowering the Activation Barriers for Lithium-Ion Conductivity through Orientational Disorder in the Cyanide Argyrodite Li 6 PS 5 CN journal June 2021
Quantifying the impact of disorder on Li-ion and Na-ion transport in perovskite titanate solid electrolytes for solid-state batteries journal January 2020
Study of Fluoride Ion Motions in PbSnF4 and BaSnF4 Compounds With Molecular Dynamics Simulation and Solid State NMR Techniques journal January 2000
Fluoride ion batteries – past, present, and future journal January 2021
Dynamics of Hydroxyl Anions Promotes Lithium Ion Conduction in Antiperovskite Li 2 OHCl journal September 2020
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal April 2008
Ab initio study of the stabilities of and mechanism of superionic transport in lithium-rich antiperovskites journal April 2013
Nanostructured Fluorite-Type Fluorides As Electrolytes for Fluoride Ion Batteries journal March 2013
Coupled Cation–Anion Dynamics Enhances Cation Mobility in Room-Temperature Superionic Solid-State Electrolytes journal November 2019
Inducing High Ionic Conductivity in the Lithium Superionic Argyrodites Li 6+ x P 1– x Ge x S 5 I for All-Solid-State Batteries journal October 2018
Chemistry, Structure, and Function of Lone Pairs in Extended Solids journal March 2022
PDFgetX3 : a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions journal March 2013
Substitutional disorder: structure and ion dynamics of the argyrodites Li 6 PS 5 Cl, Li 6 PS 5 Br and Li 6 PS 5 I journal January 2019
Opening Diffusion Pathways through Site Disorder: The Interplay of Local Structure and Ion Dynamics in the Solid Electrolyte Li6+xP1–xGexS5I as Probed by Neutron Diffraction and NMR journal January 2022
Crystallographic studies of tin(II) compounds. I. Crystal structure of tin(II) fluoride, SnF2 journal April 1976
Bismuth-Based Oxide Conductors Novel Structural and Electrical Features book January 1993
Fast Na diffusion and anharmonic phonon dynamics in superionic Na 3 PS 4 journal January 2021
Superionic Diffusion through Frustrated Energy Landscape journal September 2019
Is Geometric Frustration-Induced Disorder a Recipe for High Ionic Conductivity? journal April 2017
Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li 6 PS 5 Br journal November 2019
Superionic Conduction in the Plastic Crystal Polymorph of Na4P2S6 journal March 2022
Dynamic Lone Pair Expression as Chemical Bonding Origin of Giant Phonon Anharmonicity in Thermoelectric InTe journal February 2023
Structure, ionic conduction, and giant dielectric properties of mechanochemically synthesized BaSnF4 journal October 2009
Targeting Superionic Conductivity by Turning on Anion Rotation at Room Temperature in Fast Ion Conductors journal June 2020
Ionic and electronic transport in the fast Ag conductor α*-AgSI journal August 2021
Packing Structures and Transitions in Liquids and Solids journal September 1984
Lone Pair Rotation and Bond Heterogeneity Leading to Ultralow Thermal Conductivity in Aikinite journal April 2023
Atomistic mechanisms of ionic transport in fast-ion conductors journal January 1990
Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li 6 PS 5 X Argyrodites journal March 2021
Double Paddle‐Wheel Enhanced Sodium Ion Conduction in an Antiperovskite Solid Electrolyte journal December 2022
Fast fluoride ion conducting materials in solid state ionics: An overview journal May 2013
Excitations Are Localized and Relaxation Is Hierarchical in Glass-Forming Liquids journal November 2011
Solid oxide fuel cells: fundamental aspects and prospects journal May 2000
Covalent Bonds in α-SnF2 Monitored by J-Couplings in Solid-State NMR Spectra journal August 2010
Lithium Oxide Superionic Conductors Inspired by Garnet and NASICON Structures journal September 2021
Engineering the Site‐Disorder and Lithium Distribution in the Lithium Superionic Argyrodite Li 6 PS 5 Br journal December 2020
Lone pairs in insulating pyrochlores: Ice rules and high-k behavior journal March 2006
Fluoride-Ion Conductors Derived from the Fluorite Type book January 1999
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Etude par diffraction neutronique des solutions solides K1−xBixF1+2xetRb1−xBixF1+2x journal February 1982
Shell model calculations of the energies of formation of point defects in alkaline earth fluorides journal April 1973
A solid future for battery development journal September 2016
Frustration in Super‐Ionic Conductors Unraveled by the Density of Atomistic States journal February 2023
Stereochemistry of post-transition metal oxides: revision of the classical lone pair model journal January 2011
Understanding fast-ion conduction in solid electrolytes journal October 2021
Ionic diffusion within the α * and β phases of Ag 3 SI journal September 2007
The underappreciated lone pair in halide perovskites underpins their unusual properties journal June 2020
Fluoride ion disorder and clustering in superionic PbF 2 journal October 2001
Fluoride-ion batteries: State-of-the-art and future perspectives journal July 2022
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals journal July 2007
Wannier90 as a community code: new features and applications journal January 2020
Recent advances in magnetic structure determination by neutron powder diffraction journal October 1993
Sn-K and Pb-L3 EXAFS, X-Ray Diffraction, and 119Sn Mössbauer Spectroscopic Studies of Ordered β-PbSnF4 and Disordered Pb1-xSnxF2 (x = 0.3, 0.4) Solid Solutions and PbSn4F10: High Performance Fluoride Ion Conductors journal June 1993
Maximally localized Wannier functions: Theory and applications journal October 2012
Fundamentals of inorganic solid-state electrolytes for batteries journal August 2019
High-entropy mechanism to boost ionic conductivity journal December 2022
Mechanochemical Synthesis: A Tool to Tune Cation Site Disorder and Ionic Transport Properties of Li 3 MCl 6 (M = Y, Er) Superionic Conductors journal December 2019
Computation of pair distribution functions and three-dimensional densities with a reduced variance principle journal December 2013
Antiperovskite K 3 OI for K-Ion Solid State Electrolyte journal July 2021
Diffusion of F− ions in CaF2 journal November 1978
Ionic conductivity and structure of M1−xPbxF2(M = Ca, Sr, Ba) solid solutions prepared by ball milling journal January 2019
Probing the Mechanism of Fluoride-Ion Conduction in LaF3 and Strontium-Doped LaF3 with High-Resolution 19F MAS NMR journal May 1997
Design principles for solid-state lithium superionic conductors journal August 2015
Spectroscopic and computer modelling studies of mixed-cation superionic fluorites journal September 2005
Resolving the Different Dynamics of the Fluorine Sublattices in the Anionic Conductor BaSnF 4 by Using High-Resolution MAS NMR Techniques journal October 2002
Special quasirandom structures journal July 1990
SciPy 1.0: fundamental algorithms for scientific computing in Python journal February 2020