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RESEARCH PAPER · IUCrJ · 2020

Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids

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Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solidsOriginalThe suppression of lone-pair stereoactivity in [Cu+(As3+O3)4] clusters in dixenite: A tribute to Paul B. Moore1Alluaudite-Group Phosphate and Arsenate Minerals10On the crystal chemistry of inorganic nitrides: crystal-chemical parameters, bonding behavior, and opportunities in the exploration of their compositional space17Topochemical synthesis of perovskite-type CuNb 2 O 6 with colossal dielectric constant6Transformations of empty CuI4 core to CuI2CuII2O and CuI6S cores via oxide and sulfide insertions7(NH4)Mg(HSO4)(SO4)(H2O)2and NaSc(CrO4)2(H2O)2, two crystal structures comprising kröhnkite-type chains, and the temperature-induced phase transition (NH4)Mg(HSO4)(SO4)(H2O)2\rightleftharpoons (NH4)MgH(SO4)2(H2O)22Développement d’électrodes négatives à base d’oxydes mixtes de Titane et de Niobium pour accumulateurs Li-Ion0Empirical Electronic Polarizabilities for Use in Refractive Index Measurements III. Structures with Short [5]Ti–O and Vanadyl Bonds4Sc1.5Al0.5W3O12 Exhibits Zero Thermal Expansion between 4 and 1400 K36Brattforsite, Mn19(AsO3)12Cl2, a new arsenite mineral related to magnussonite, from Brattforsgruvan, Nordmark, Värmland, Sweden1Effect of cation substitution on thermophysical properties of fluorite A3BO7 ceramics17Structural systematics of SFCA-I type solid-solutions in the system CaO–Fe2O3–FeO–Al2O312Protocaseyite, a new decavanadate mineral containing a [Al4(OH)6(H2O)12]6+ linear tetramer, a novel isopolycation6Pauling’s rules for oxide-based minerals: A re-examination based on quantum mechanical constraints and modern applications of bond-valence theory to Earth materials19Glass-like thermal conductivity in mass-disordered high-entropy (Y,Yb)2(Ti, Zr, Hf)2O7 for thermal barrier material69Blocking of radiative thermal conduction in Zn2+-Incorporated high-entropy A2B2O7 fluorite oxides28Correlating structure and orbital occupation with the stability and mechanical properties of 3d transition metal carbides32Effect of Ta 5+ doping on the thermal physical properties of defective fluorite Y 3 NbO 7 ceramics11Lessons learned from FeSb2O4 on stereoactive lone pairs as a design principle for anion insertion17Improving Molybdenum and Sulfur Vitrification in Borosilicate Nuclear Waste Glasses Using Phosphorus: Structural Insights from NMR26γ′-V2O5 Polymorph: A Genuine Zn Intercalation Material for Nonaqueous Rechargeable Batteries14Effect of single water adsorption on the bond order of calcium silicates and its implication for hydration variation9Dimorphism of MnHAsO4(H2O): natural monoclinic krautite and its synthetic triclinic modification2Shakhdaraite-(Y), ScYNb2O8, from the Leskhozovskaya granitic pegmatite, the valley of the Shakhdara River, southwestern Pamir, Gorno-Badakhshanskii Autonomous Region, Tajikistan: New mineral description and crystal structure3Crystal chemistry, DFT calculation and optical properties of the double perovskite stannate Sr2Sn0.8In0.8W0.4O66New Insights into the Structure-Electrochemistry Relationships of the LiMn1.5Ni0.5O4 Cathode Provided by Raman Spectroscopy0Spectroscopic properties of alkali borate glasses containing Cu2+18Al‐Doping Driven Suppression of Capacity and Voltage Fadings in 4d‐Element Containing Li‐Ion‐Battery Cathode Materials: Machine Learning and Density Functional Theory106Development of vanadium-based polyanion positive electrode active materials for high-voltage sodium-based batteries100Persona of Transition Metal Ions in Solids: A Statistical Learning on Local Structures of Transition Metal Oxides27Ab-Initio Energetics of Electrochemical Ion Insertion into Manganese Oxides0In Situ Studies of the Formation of Tungsten and Niobium Oxide Nanoparticles: Towards Automated Analysis of Reaction Pathways from PDF Analysis using the Pearson Correlation Coefficient18Crystal Structure Dynamics of RFe3(BO3)4 Single Crystals in the Temperature Range 25–500 K11Magnussonite, Mn2+18 (As3+O3)6Mn1+x(H2O, Clx, ☐): Re-Examination of the Structure and the [Mn1+(As3+O3)6] Cluster0X-ray Absorption Spectroscopy for Estimation of Oxidation State, Chemical Fraction and Local Atomic Structure of Materials4Bond-length distributions in ionically bonded materials with decomposition by coordination environment9The Family of MII3(TeIVO3)2(OH)2 (M = Mg, Mn, Co, Ni) Compounds—Prone to Inclusion of Foreign Components into Large Hexagonal Channels4Pd nanoparticle-mediated acetone sensing performance improvement of SnO2 substrate: A combined DFT and experimental study8Piccoliite, NaCaMn3+2(AsO4)2O(OH), a new arsenate from the manganese deposits of Montaldo di Mondovì and Valletta, Piedmont, Italy3The Crystal Structure and Crystal Chemistry of Mineral-like Cd5(VO4)2(OH)4, a Novel Isomorph of Arsenoclasite and Gatehouseite2Selectivity of Electrochemical Ion Insertion into Manganese Dioxide Polymorphs28A rationale for the rapid extraction of ultra-low-level uranyl ions in simulated bioassays regulated by Mn-dopants over magnetic nanoparticles13FEFOS: a method to derive oxide formation energies from oxidation states3The Cobalt(II) Oxidotellurate(IV) Hydroxides Co2(TeO3)(OH)2 and Co15(TeO3)14(OH)21Protecting groups in insertion chemistry: Site-selective positioning of lithium ions in intercalation hosts14A rigorous theory of valence4Dependence of antimicrobial properties on site-selective arrangement and concentration of bioactive Cu2+ ions in tricalcium phosphate20Disorder-driven cluster glass state in a geometrically frustrated hexagonal perovskite8Synthesis and Crystal Structure of the Zinc Borate Zn3B4O96Separation of similarly structured isoflavones by simultaneous competitive and selective adsorption on UiO-66 metal-organic framework7Tl(I) sequestration by pharmacosiderite supergroup arsenates: synthesis, crystal structures and relationships in Tl(I)–M(III)–As(V)–H2O (M = Al, Fe) system4Framework Uranyl Silicates: Crystal Chemistry and a New Route for the 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type9Enhancing the charge transport and luminescence properties of ethyl 4-[( E )-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate through complexation: a DFT and TD-DFT study2First-principles prediction of half metallic-ferromagnetism in La 0.25 Sr 0.75 Sn 0.4 In 0.25 Ru 0.35 O 3 and enhanced experimental electrical and magnetic behaviours4High-pressure synthesis and crystal structure analysis of PbTeO 4 , a UV transparent material5Cadmium phosphates Cd2(PO4)OH and Cd5(PO4)2(OH)4 crystallizing in mineral structures0Composition‐dependent structural role of lead in aluminoborate and galloborate glasses: A solid‐state NMR study7Mechanochemical Synthesis and Three-Dimensional Electron Diffraction Structure Solution of a Novel Cu-Based Protocatechuate Metal–Organic Framework17Bond topology of chain, ribbon and tube silicates. Part II. Geometrical analysis of infinite 1D arrangements of ( T O 4 ) n − tetrahedra1Graph T – T (V1.0Beta), a program for embedding and visualizing periodic graphs in 3D Euclidean space1Low-temperature synthesis, crystal structure, and ionic mobility in KTiOPO4-structured RbVOPO42New ion radii for oxides and oxysalts, fluorides, chlorides and nitrides57Exploring the origin of exchange bias and spin glass behavior in 6H hexagonal perovskite structure: Structural and magnetic analysis9Spray drying of a zinc complexing agent for inhalation therapy of pulmonary fibrosis3The cadmium oxidotellurates(IV) Cd5(TeO3)4(NO3)2 and Cd4Te5O140Synthesis and Crystal Structure of Cu6O2(MoO4)3(SO4), New Copper Molybdate Oxosulfate, Structurally Related to Vergasovaite and Glikinite1Decavanadates and polyanion-polycation interactions: from minerals to proteins1Oxygen Dimerization-Driven Cation Migration Induces Voltage Hysteresis in Disordered Rocksalt Cathodes19IUCrJ on passing its tenth anniversary and 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High-Resolution 95Mo Solid State NMR Spectroscopy in Structural Studies of Complex Alkali Molybdate Crystals and Glasses4New Microporous Framework in the Structure of (K0.67Rb0.33)2[(UO2)2(Si5O13)](H2O)0Structural behavior and magnetic properties of coquimbite AlFe33+(SO4)6(H2O)12·6H2O over a wide temperature range2The opposite effects of TiO2 on the leaching of Al, Ti and Na, B, Si elements from borosilicate glasses3Thermal behavior of römerite over a Mars surface relevant temperature range: single-crystal and powder X-ray crystallography and magnetic properties1Mechanistic insight into O=O bond formation upon model-independent visualization of the coordination geometry and ligand composition of Mn 4 Ca cofactor in dark-adapted photosystem II structures6Hydrothermal synthesis and crystal structure of uniform cube-like NaHf2(PO4)3 nanocrystals0Compressibility and Anisotropy of Trona: Unveiling the Structure of a Dense Na3H(CO3)2·2H2O Polymorph5Heat-Induced Mn2+ and Fe2+ Oxidation in Heterophyllosilicates: Kupletskite and Kupletskite-(Cs)0Correlation of Structural Properties and Ferroelectricity in Cobalt and Iron Co‐Doped Aurivillius Ceramics Based on Rietveld Refinement Analysis4Effect of egg white peptides‑selenium chelate against APAP-induced damage in HepG2 cells and C. elegans via Nrf2 signaling8Isotypism and phase transitions of (NH 4 ) M (HSO 4 )(SO 4 )(H 2 O) 2 ( M = Fe, Co and Ni) compounds0Isolation, identification, and virtual screening of peptides with ferrous ion chelating activity from poultry blood hemoglobin5Epitaxial stabilization and tunable oxygen stoichiometry of R32 BaNiO3-x thin films via pulsed laser deposition1NaSICON NaFe2PO4(SO4)2 Revisited: Insights into the Crystal Structure and Electrochemical Performance3Na 2 Fe 3 (SO 4 ) 4 : A Zero‐Strain Sustainable Positive Electrode Material for Na‐Ion Batteries6Na 2 Fe 3 (SO 4 ) 4 : A Zero‐Strain Sustainable Positive Electrode Material for Na‐Ion Batteries1Transition from a phosphate to niobate network structure in vitreous Nb2O5–NaPO33Single Crystals of Vanadium Oxides as a Lens for Understanding Structural and Electronic Phase Transformations, Ion Transport, Chemo-Mechanical Coupling, and Electrothermal Neuronal Emulation13Polyanion-Mixed Off-Stoichiometric Alluaudites Na 3−δ Fe 2±β (PO 4 ) y (SO 4 ) 3– y as Sustainable Positive Electrode Materials for Na-Ion Batteries2A reverse “S-type” mixed alkali effect of structural variations and correlated water resistance of Na2O/K2O-CaO-Al2O3-B2O3-SiO2 glasses with equal weight substitutions of Na2O by K2O2Structure of alkali magnesium, zinc, and calcium metasilicate glasses6Tuning Electronic Properties of Copper-Doped La 0.8 Sr 0.2 Fe 0.4– x Cu x Co 0.4 Al 0.2 O 3−δ for Enhanced Oxygen Ion Migration for High-Temperature Hydrogen Production1Improvement of thermal shrinkage effect and mechanical properties of lanthanum-cerium oxide-based ceramics by regulating the chemical bonds strength0First-principles insights into composition, structure, and defect engineering in LiAl1−xGaxO2 solid solutions0Non-stoichiometry as a structural lever: tailoring oxygen sublattice occupancy for enhanced oxide-ion transport in BICUVOX0Synthesis of Ce–Zr–La–Sm–Nd–Y–Hf–Cr Based High-Entropy Oxides and Their Potential as Candidates for Thermal Barrier Coatings0Synthesis and conductivity of new tantalum-containing lanthanum molybdate with Nd5Mo3O16+δ-type structure1Magnetism and 3D Electron Diffraction Solution of Hydrated Rubidium–Ruthenium Oxide Rb 2 Ru 2 O 7 ·H 2 O0A DFT Assessment on the Structural, Thermodynamic, and Electrical Properties of Transition Metal‐Doped Gallium Arsenide Nanoclusters (Ga n As n , Where n = 4, 5, and 6)0Arsenic Speciation in Vesuvianite: Insights from Combined EPR, XPS, and Synchrotron XAS Analyses0Quasi-Metallic Electronic Reconstruction at WSe 2 –Biotite Lateral van der Waals Interfaces0Color-tunable Luminescence via Valence-state modulation in Mn-doped Zn2Sn1-xTixO40Asymmetric Oxygen Bridges: A Unified Design Framework for Enhanced Catalysis0Isothermal Reduction Kinetics of Calcium Ferrite Containing FeCr2O4 from Chromite Ore Processing Residues Under CO–N2 Atmosphere0How Metal(IV) Phosphonate Local Structure Drives Radiolytic Stability in Sorbents with Novel Minor Actinide-Lanthanide Selectivity1Synthesis of Ce–Zr–La–Sm–Nd–Y–Hf–Cr based high-entropy oxides and their potential as candidates for thermal barrier coatings1Zn(AsO 3 ) 2 , a unique structure among arsenates with composition M II As V 2 O 60Unanticipated intermediates during isopenicillin N synthase catalysis identified by time-resolved X-ray free-electron laser studies0

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  1. The suppression of lone-pair stereoactivity in [Cu+(As3+O3)4] clusters in dixenite: A tribute to Paul B. Moore

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  2. Alluaudite-Group Phosphate and Arsenate Minerals

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  3. On the crystal chemistry of inorganic nitrides: crystal-chemical parameters, bonding behavior, and opportunities in the exploration of their compositional space

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  4. Topochemical synthesis of perovskite-type CuNb 2 O 6 with colossal dielectric constant

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  5. Transformations of empty CuI4 core to CuI2CuII2O and CuI6S cores via oxide and sulfide insertions

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  6. (NH4)Mg(HSO4)(SO4)(H2O)2and NaSc(CrO4)2(H2O)2, two crystal structures comprising kröhnkite-type chains, and the temperature-induced phase transition (NH4)Mg(HSO4)(SO4)(H2O)2\rightleftharpoons (NH4)MgH(SO4)2(H2O)2

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  7. Développement d’électrodes négatives à base d’oxydes mixtes de Titane et de Niobium pour accumulateurs Li-Ion

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  8. Empirical Electronic Polarizabilities for Use in Refractive Index Measurements III. Structures with Short [5]Ti–O and Vanadyl Bonds

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  9. Sc1.5Al0.5W3O12 Exhibits Zero Thermal Expansion between 4 and 1400 K

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  10. Brattforsite, Mn19(AsO3)12Cl2, a new arsenite mineral related to magnussonite, from Brattforsgruvan, Nordmark, Värmland, Sweden

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  11. Effect of cation substitution on thermophysical properties of fluorite A3BO7 ceramics

    Journal of Alloys and Compounds · 2021-06-16

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  12. Structural systematics of SFCA-I type solid-solutions in the system CaO–Fe2O3–FeO–Al2O3

    Physics and Chemistry of Minerals · 2021-06-23

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  13. Protocaseyite, a new decavanadate mineral containing a [Al4(OH)6(H2O)12]6+ linear tetramer, a novel isopolycation

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  14. Pauling’s rules for oxide-based minerals: A re-examination based on quantum mechanical constraints and modern applications of bond-valence theory to Earth materials

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  15. Glass-like thermal conductivity in mass-disordered high-entropy (Y,Yb)2(Ti, Zr, Hf)2O7 for thermal barrier material

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  16. Blocking of radiative thermal conduction in Zn2+-Incorporated high-entropy A2B2O7 fluorite oxides

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  18. Effect of Ta 5+ doping on the thermal physical properties of defective fluorite Y 3 NbO 7 ceramics

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  19. Lessons learned from FeSb2O4 on stereoactive lone pairs as a design principle for anion insertion

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  22. Effect of single water adsorption on the bond order of calcium silicates and its implication for hydration variation

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  23. Dimorphism of MnHAsO4(H2O): natural monoclinic krautite and its synthetic triclinic modification

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  24. Shakhdaraite-(Y), ScYNb2O8, from the Leskhozovskaya granitic pegmatite, the valley of the Shakhdara River, southwestern Pamir, Gorno-Badakhshanskii Autonomous Region, Tajikistan: New mineral description and crystal structure

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  25. Crystal chemistry, DFT calculation and optical properties of the double perovskite stannate Sr2Sn0.8In0.8W0.4O6

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  27. Spectroscopic properties of alkali borate glasses containing Cu2+

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  28. Al‐Doping Driven Suppression of Capacity and Voltage Fadings in 4d‐Element Containing Li‐Ion‐Battery Cathode Materials: Machine Learning and Density Functional Theory

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  29. Development of vanadium-based polyanion positive electrode active materials for high-voltage sodium-based batteries

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  30. Persona of Transition Metal Ions in Solids: A Statistical Learning on Local Structures of Transition Metal Oxides

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  31. Ab-Initio Energetics of Electrochemical Ion Insertion into Manganese Oxides

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  32. In Situ Studies of the Formation of Tungsten and Niobium Oxide Nanoparticles: Towards Automated Analysis of Reaction Pathways from PDF Analysis using the Pearson Correlation Coefficient

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  33. Crystal Structure Dynamics of RFe3(BO3)4 Single Crystals in the Temperature Range 25–500 K

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  34. Magnussonite, Mn2+18 (As3+O3)6Mn1+x(H2O, Clx, ☐): Re-Examination of the Structure and the [Mn1+(As3+O3)6] Cluster

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  35. X-ray Absorption Spectroscopy for Estimation of Oxidation State, Chemical Fraction and Local Atomic Structure of Materials

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  36. Bond-length distributions in ionically bonded materials with decomposition by coordination environment

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  37. The Family of MII3(TeIVO3)2(OH)2 (M = Mg, Mn, Co, Ni) Compounds—Prone to Inclusion of Foreign Components into Large Hexagonal Channels

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  38. Pd nanoparticle-mediated acetone sensing performance improvement of SnO2 substrate: A combined DFT and experimental study

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  39. Piccoliite, NaCaMn3+2(AsO4)2O(OH), a new arsenate from the manganese deposits of Montaldo di Mondovì and Valletta, Piedmont, Italy

    Mineralogical Magazine · 2022-11-28

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  40. The Crystal Structure and Crystal Chemistry of Mineral-like Cd5(VO4)2(OH)4, a Novel Isomorph of Arsenoclasite and Gatehouseite

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