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RESEARCH PAPER · Chemical Reviews · 2009

Recent Developments in the Methods and Applications of the Bond Valence Model

Ian David Brown

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Recent Developments in the Methods and Applications of the Bond Valence ModelOriginalLanthanide luminescence efficiency in eight- and nine-coordinate complexes: Role of the radiative lifetime268Growth of {Tb3}[Sc2−xLux](Al3)O12 Single Crystals for Visible-Infrared Optical Isolators60Highly Luminescent and Triboluminescent Coordination Polymers Assembled from Lanthanide β-Diketonates and Aromatic Bidentate O -Donor Ligands189CRYSTAL CHEMISTRY AND GENESIS OF ORGANIC MINERALS: A REVIEW OF OXALATE AND POLYCYCLIC AROMATIC HYDROCARBON MINERALS159Covalent Lanthanide Chemistry Near the Limit of Weak Bonding: Observation of (CpSiMe3)3Ce−ECp* and a Comprehensive Density Functional Theory Analysis of Cp3Ln−ECp (E = Al, Ga)62Structures and magnetism of {Ni2Na2}, {Ni4} and {Ni6IINiIII} 2-hydroxy-3-alkoxy-benzaldehyde clusters103What Is the Covalency of Hydrogen Bonding?1285Deciphering Three Beneficial Effects of 2,2′-Bipyridine- N , N ′-Dioxide on the Luminescence Sensitization of Lanthanide(III) Hexafluoroacetylacetonate Ternary Complexes115High power lithium ion battery materials by computational design312Li-isotope fractionation between silicates and fluids: Pressure dependence and influence of the bonding environment80Optimizing Sensitization Processes in Dinuclear Luminescent Lanthanide Oligomers: Selection of Rigid Aromatic Spacers90Structural study of biotic and abiotic poorly-crystalline manganese oxides using atomic pair distribution function analysis89Introduction to Structural Chemistry86Derivation of bond-valence parameters for some cation-oxygen pairs on the basis of empirical relationships between r o and b56Screening of the alkali-metal ion containing materials from the Inorganic Crystal Structure Database (ICSD) for high ionic conductivity pathways using the bond valence method141Comment on “Structure and dynamics of liquid water on rutile TiO 2 (110)”53N‐Heterocyclic Tridentate Aromatic Ligands Bound to [Ln(hexafluoroacetylacetonate)3] Units: Thermodynamic, Structural, and Luminescent Properties69Revisiting the Polyoxometalate-Based Late-Transition-Metal-Oxo Complexes: The “Oxo Wall” Stands94Structural Modulation in the High Capacity Battery Cathode Material LiFeBO363Computational Models of Protein Kinematics and Dynamics: Beyond Simulation52Absolute acidity of clay edge sites from ab-initio simulations1013DBVSMAPPER: a program for automatically generating bond-valence sum landscapes209The Structure of Human GALNS Reveals the Molecular Basis for Mucopolysaccharidosis IV A114A bond-topological approach to theoretical mineralogy: crystal structure, chemical composition and chemical reactions92Cs 4 Mo 5 P 2 O 22 : a first Strandberg-type POM with 1D straight chains of polymerized [Mo 5 P 2 O 23 ] 6− units and moderate second harmonic generation response83Structural Diversity and Properties of Coordination Polymers Built from a Rigid Octadentenate Carboxylic Acid70Can we predict the formability of perovskite oxynitrides from tolerance and octahedral factors?93Luminescence, cathodoluminescence and Ce3+ → Eu2+ energy transfer and emission enhancement in the Sr5(PO4)3Cl:Ce3+,Eu2+ phosphor49Development of a bond-valence based interatomic potential for BiFeO 3 for accurate molecular dynamics simulations59Tailoring Anisotropic Morphology at the Nanoregime: Surface Bonding Motif Determines the Morphology Transformation of ZnO Nanostructures60Suppression of Intersite Charge Transfer in Charge-Disproportionated Perovskite YCu3Fe4O1251Anion-Centered Tetrahedra in Inorganic Compounds242Turning ABO3 Antiferroelectrics into Ferroelectrics: Design Rules for Practical Rotation‐Driven Ferroelectricity in Double Perovskites and A3B2O7 Ruddlesden‐Popper Compounds331First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides133Reinterpretation of the bond-valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO 364High-Pressure Synthesis of 5d Cubic Perovskite BaOsO3 at 17 GPa: Ferromagnetic Evolution over 3d to 5d Series69Control of Bond-Strain-Induced Electronic Phase Transitions in Iron Perovskites66Validation of metal-binding sites in macromolecular structures with the CheckMyMetal web server304Ionic Conduction in Cubic Na3TiP3O9N, a Secondary Na-Ion Battery Cathode with Extremely Low Volume Change80High‐Temperature Properties and Ferroelastic Phase Transitions in Rare‐Earth Niobates ( LnNbO 4 )121Swelling pressure characteristics of compacted Chinese Gaomiaozi bentonite GMZ0189Six‐Coordinate Lanthanide Complexes: Slow Relaxation of Magnetization in the Dysprosium(III) Complex69The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations66Local structure and structural rigidity of the green phosphor β-SiAlON:Eu2+50Water oxidation by amorphous cobalt-based oxides: in situ tracking of redox transitions and mode of catalysis372On the Origin of the Differences in Structure Directing Properties of Polar Metal Oxyfluoride [MOxF6–x]2– (x = 1, 2) Building Units53High-Pressure Synthesis, Crystal Structures, and Magnetic Properties of 5d Double-Perovskite Oxides Ca2MgOsO6 and Sr2MgOsO667Toward theoretical mineralogy: A bond-topological approach48Off‐Stoichiometry in Alluaudite‐Type Sodium Iron Sulfate Na2+2xFe2−x(SO4)3 as an Advanced Sodium Battery Cathode Material166Invited Review: Some recent developments in the atomic-scale characterization of structural and transport properties of ceria-based catalysts and ionic conductors82Giant Magnetoresistance in the Half‐Metallic Double‐Perovskite Ferrimagnet Mn 2 FeReO 6138Interplay of Octahedral Rotations and Lone Pair Ferroelectricity in CsPbF367Crystal Chemistry of Electrochemically and Chemically Lithiated Layered αI-LiVOPO453Classification ofABO3perovskite solids: a machine learning study71High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory154Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen612Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction2537A DFT-based comparative equilibrium study of thermal dehydration and hydrolysis of CaCl 2 hydrates and MgCl 2 hydrates for seasonal heat storage55Synthesis and ionic transport mechanisms of α-LiAlO253Surfactant adsorption to soil components and soils146Spectral Properties and Energy Transfer of a Potential Solar Energy Converter56Open-Framework Oxysulfide Based on the Supertetrahedral [In4Sn16O10S34]12– Cluster and Efficient Sequestration of Heavy Metals107Second-principles method for materials simulations including electron and lattice degrees of freedom147Sodium Intercalation Mechanism of 3.8 V Class Alluaudite Sodium Iron Sulfate142Ultrabroad Photoluminescence and Electroluminescence at New Wavelengths from Doped Organometal Halide Perovskites120On the effective ionic radii for ammonium154Structure description, interpretation and classification in mineralogical crystallography50Dynamic Stereochemical Activity of the Sn 2+ Lone Pair in Perovskite CsSnBr 3334Atomistic description for temperature-driven phase transitions in BaTiO371Ba2NiOsO6 : A Dirac-Mott insulator with ferromagnetism near 100 K70Lithium Isotope Geochemistry279Metal Ion Modeling Using Classical Mechanics390AceDRG : a stereochemical description generator for ligands398Effect of iron and trivalent cations on OH defects in olivine48Structural and electrochemical study of fast Li diffusion in Li3V2(PO4)3-based electrode material93Efficient systematic scheme to construct second-principles lattice dynamical models49Site Occupancy Preference and Antithermal Quenching of the Bi2+ Deep Red Emission in β-Ca2P2O7:Bi2+62Bond softness sensitive bond-valence parameters for crystal structure plausibility tests241Mechanisms and properties of ion-transport in inorganic solid electrolytes464Statistical Analysis of Coordination Environments in Oxides188Uranyl-oxide hydroxy-hydrate minerals: their structural complexity and evolution trends59Crystallochemical tools in the search for cathode materials of rechargeable Na-ion batteries and analysis of their transport properties57Magnetostriction-polarization coupling in multiferroic Mn2MnWO661Novel persistent and tribo-luminescence from bismuth ion pairs doped strontium gallate68Expanding frontiers in materials chemistry and physics with multiple anions931Complementary evaluation of structure stability of perovskite oxides using bond-valence and density-functional-theory calculations58Crystal Structures, Local Atomic Environments, and Ion Diffusion Mechanisms of Scandium-Substituted Sodium Superionic Conductor (NASICON) Solid Electrolytes159Predictions of new AB O 3 perovskite compounds by combining machine learning and density functional theory183Polar Fluorooxoborate, NaB4O6F: A Promising Material for Ionic Conduction and Nonlinear Optics495Polar Fluorooxoborate, NaB4O6F: A Promising Material for Ionic Conduction and Nonlinear Optics67Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning277Designing Deep‐UV Birefringent Crystals by Cation Regulation57Ferrihydrite interaction with silicate and competing oxyanions: Geometry and Hydrogen bonding of surface species111Fluorooxoborates: Ushering in a New Era of Deep Ultraviolet Nonlinear Optical Materials102Zirconium-Formate Macrocycles and Supercage: Molecular Packing versus MOF-like Network for Water Vapor Sorption51The Largest Supertetrahedral Oxychalcogenide Nanocluster and Its Unique Assembly70Understanding migration barriers for monovalent ion insertion in transition metal oxide and phosphate based cathode materials: A DFT study90Refining the macromolecular model – achieving the best agreement with the data from X-ray diffraction experiment51Effect of Substrate Chemistry on Prenucleation53High-throughput search for potential potassium ion conductors: A combination of geometrical-topological and density functional theory approaches54Data‐Driven Materials Exploration for Li‐Ion Conductive Ceramics by Exhaustive and Informatics‐Aided Computations52Carbonate Adsorption to Ferrihydrite: Competitive Interaction with Phosphate for Use in Soil Systems84Machine learning in materials design and discovery: Examples from the present and suggestions for the future198BaB8O12F2: a promising deep-UV birefringent material60SoftBV – a software tool for screening the materials genome of inorganic fast ion conductors520An investigation of the structural properties of Li and Na fast ion conductors using high-throughput bond-valence calculations and machine learning72Machine learning guided design of functional materials with targeted properties60The Aluminum-Ion Battery: A Sustainable and Seminal Concept?254Revisiting the ionic diffusion mechanism in Li3PS4 via the joint usage of geometrical analysis and bond valence method68Terahertz field–induced ferroelectricity in quantum paraelectric SrTiO 3514Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces88Discovery of a Rare-Earth-Free Oxide-Ion Conductor Ca3Ga4O9 by Screening through Bond Valence-Based Energy Calculations, Synthesis, and Characterization of Structural and Transport Properties49Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO 3 /BO 3 F Ratio in Layers99Molybdenum oxide-based metal-organic framework/polypyrrole nanocomposites for enhancing electrochemical detection of dopamine108CsAlB 3 O 6 F: a beryllium-free deep-ultraviolet nonlinear optical material with enhanced thermal stability154Hydrogen adsorption on In 2 O 3 (111) and In 2 O 3 (110)57Ternary Complex Formation of Phosphate with Ca and Mg Ions Binding to Ferrihydrite: Experiments and Mechanisms85Lithium Ion Conduction in Cathode Coating Materials from On-the-Fly Machine Learning123CAVD, towards better characterization of void space for ionic transport analysis92Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids128Exploring the Mechanisms of Selectivity for Environmentally Significant Oxo-Anion Removal during Water Treatment: A Review of Common Competing Oxo-Anions and Tools for Quantifying Selective Adsorption270A red phosphor LaSc3(BO3)4:Eu3+ with zero-thermal-quenching and high quantum efficiency for LEDs251High and low affinity sites of ferrihydrite for metal ion adsorption: Data and modeling of the alkaline-earth ions Be, Mg, Ca, Sr, Ba, and Ra60Ultra-high color rendering warm-white light-emitting diodes based on an efficient green-emitting garnet phosphor for solid-state lighting276A Reliable Method for Determining the Oxidation State of Manganese at the Microscale in Mn Oxides via Raman Spectroscopy67A highly efficient and informative method to identify ion transport networks in fast ion conductors83Effect of La3+ cation solubility on the structural, magnetic and electrical properties of barium hexaferrite48Defect engineering in perovskite oxide thin films62Bond Valence Pathway Analyzer—An Automatic Rapid Screening Tool for Fast Ion Conductors within softBV303Na2ZrCl6 enabling highly stable 3 V all-solid-state Na-ion batteries170Extending Shannon's ionic radii database using machine learning81K5Mg2La3(BO3)6: An Efficient, Deep-Ultraviolet Nonlinear Optical Material70Exploring Deep-UV Nonlinear Optical Materials with Enhanced Second Harmonic Generation Response and Birefringence in Fluoroaluminoborate Crystals70Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks92Recent Advances in Corrosion Science Applicable To Disposal of High-Level Nuclear Waste123A General Picture of Cucurbit[8]uril Host–Guest Binding68Piezoelectricity in hafnia96Nonplanar porphyrins: synthesis, properties, and unique functionalities114Promising Deep‐Ultraviolet Birefringent Materials via Rational Design and Assembly of Planar π‐Conjugated [B(OH)3] and [B3O3(OH)3] Functional Species83Deep Ultraviolet-Transparent Materials with Strong Second-Harmonic Response50Cooperative Catalysis between Dual Copper Centers in a Metal–Organic Framework for Efficient Detoxification of Chemical Warfare Agent Simulants79Investigation on the predictive power of tolerance factor τ for A-site double perovskite oxides60The nature and suppression strategies of interfacial reactions in all-solid-state batteries106Designing All-Solid-State Batteries by Theoretical Computation: A Review122Compositionally Complex Perovskite Oxides for Solar Thermochemical Water Splitting62Oxide– and Silicate–Water Interfaces and Their Roles in Technology and the Environment209Cs 3 [(BOP) 2 (B 3 O 7 ) 3 ]: A Deep-Ultraviolet Nonlinear Optical Crystal Designed by Optimizing Matching of Cation and Anion Groups169High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism130LaMg6Ga6S16: a chemical stable divalent lanthanide chalcogenide70Diffusion mechanisms of fast lithium-ion conductors171

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