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RESEARCH PAPER · Chemistry of Materials · 2006

Distortions in Octahedrally Coordinated d0 Transition Metal Oxides: A Continuous Symmetry Measures Approach

Kang Min Ok, P. Shiv Halasyamani, David Casanova, Miquel Llunell, Pere Alemany, Santiago Álvarez

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Distortions in Octahedrally Coordinated d0 Transition Metal Oxides: A Continuous Symmetry Measures ApproachOriginalSynthesis of a Family of Solids through the Building-Block Approach: A Case Study with Ag+ Substitution in the Ternary Na−Ge−Se System10Ambient-Pressure Synthesis of SHG-Active Eu2Ti2O7 with a [110] Layered Perovskite Structure: Suppressing Pyrochlore Formation by Oxidation of Perovskite-Type EuTiO328Ordered tetragonal spinel LiMnNbO4 prepared in reducing atmosphere7Synthesis, Structure, Characterization, and Calculations of Two New Sn2+−W6+−oxides, Sn2WO5 and Sn3WO620Two New Noncentrosymmetric Polar Oxides: Synthesis, Characterization, Second-Harmonic Generating, and Pyroelectric Measurements on TlSeVO5 and TlTeVO5115Crystal structures and dielectric properties of ordered double perovskites containing Mg2+ and Ta5+78(NH4)2Te2WO8: A New Polar Oxide with Second-Harmonic Generating, Ferroelectric, and Pyroelectric Properties88Bulk Growth and Characterization of a Novel Nonlinear Optical Crystal BaTeMo2O9125Explorations of New Types of Second‐Order Nonlinear Optical Materials in Cd(Zn)‐VV‐TeIV‐O Systems109Syntheses, crystal structures and optical properties of the first strontium selenium(IV) and tellurium(IV) oxychlorides: Sr3(SeO3)(Se2O5)Cl2 and Sr4(Te3O8)Cl432Rare-Earth Metal(III) Oxide Selenides M4O4Se[Se2] (M = La, Ce, Pr, Nd, Sm) with Discrete Diselenide Units: Crystal Structures, Magnetic Frustration, and Other Properties36ZnVSe2O7 and Cd6V2Se5O21: New d10 Transition-Metal Selenites with V(IV) or V(V) Cations54Polar Hexagonal Tungsten Bronze-Type Oxides: KNbW2O9, RbNbW2O9, and KTaW2O973Structures and Properties of Functional Metal Selenites and Tellurites164Application of Symmetry Operation Measures in Structural Inorganic Chemistry27Chiral silicate zeolites92Explorations of new second-order NLO materials in the AgI-MoVI/WVI-TeIV-O systems62New Polar Oxides: Synthesis, Characterization, Calculations, and Structure−Property Relationships in RbSe2V3O12 and TlSe2V3O12125A Series of New Infrared NLO Semiconductors, ZnY6Si2S14, AlxDy3(SiyAl1−y)S7, and Al0.33Sm3SiS7134Syntheses, Crystal Structures, and Properties of Five New Transition Metal Molybdenum(VI) Selenites and Tellurites54Growth and Properties of Single Crystals of Noncentrosymmetric Na3VO2B6O1187Determining symmetry changes during a chemical reaction: the case of diazene isomerization20Cation ordering in perovskites777Explorations of new quaternary phases in the LnIII–VV(d0)–SeIV–O (Ln = Nd, Eu, Gd, Tb) systems23Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function20Syntheses, crystal structures, and properties of three new lanthanum( iii ) vanadium iodates56Structures and Phase Transitions in (MoO2)2P2O728Atomic displacements in the charge ice pyrochlore Bi2Ti2O6O′ studied by neutron total scattering57Explorations of New Second-Order Nonlinear Optical Materials in the KI-MII -IV-O Systems43Symmetry measures of the electron density23Polar Hexagonal Tungsten Oxide (HTO) Materials: (1) Synthesis, Characterization, Functional Properties, and Structure−Property Relationships in A2(MoO3)3(SeO3) (A = Rb+ and Tl+) and (2) Classification, Structural Distortions, and Second-Harmonic Generating Properties of Known Polar HTOs104A Series of New Phases Containing Three Different Asymmetric Building Units55Noncentrosymmetric Inorganic Oxide Materials: Synthetic Strategies and Characterisation Techniques8Interrelationship of Micro- and Macrostructure with Nonlinear Optical Properties of Simple and Binary Acentric Niobate Crystals7Transmission Electron Microscopy Evidence of Spontaneous B-Cation Layered Distribution in NaNb1−xTaxO322Pb 2 B 5 O 9 I: An Iodide Borate with Strong Second Harmonic Generation361B-site ordered perovskite LaSrMnNbO6: Synthesis, structure and antiferromagnetism14Polar or Non-Polar? Syntheses, Crystal Structures, and Optical Properties of Three New Palladium(II) Iodates45Synthesis, structural and vibrational properties of microcrystalline RbNd(MoO4)2102Total-scattering descriptions of local and cooperative distortions in the oxide spinel Mg1−xCuxCr2O4 with dilute Jahn-Teller ions32Bulk crystal growth and characterization of a new polar polymorph of BaTeMo2O9: α-BaTeMo2O998Sulfates of the Refractory Metals: Crystal Structure and Thermal Behavior of Nb2O2(SO4)3, MoO2(SO4), WO(SO4)2, and Two Modifications of Re2O5(SO4)224Top-Seeded Solution Growth, Morphology, and Properties of a Polar Crystal Cs2TeMo3O1277Structures and properties of functional metal iodates72Interrelationship “composition - structure - property” for Cu- and Ge-bearing sulfides0Stabilizing Low‐Valent Refractory Metals in a Strongly Oxidizing Medium: The First Molybdenum(V) Sulfate—MoO(HSO4)(SO4)—from Mo(CO)6 in Oleum10Revisiting the foundations of symmetry operation measures for electronic wavefunctions6Polymorphism of BaTeMo 2 O 9 : A New Polar Polymorph and the Phase Transformation186Oleum and Sulfuric Acid as Reaction Media: Structural Features and Thermal Behavior of RE2[W2O3(SO4)6] (RE = Sm–Gd, Ho), RE2Nb2O2(SO4)3[H(SO4)2]2 (RE = Y, Ce–Nd, Sm–Er), Sm2Nb2O2(SO4)5(S2O7), and M2Nb4O5(SO4)8 (M = Bi, Eu)11Methanesulfonates of High‐Valent Metals: Syntheses and Structural Features of MoO2(CH3SO3)2, UO2(CH3SO3)2, ReO3(CH3SO3), VO(CH3SO3)2, and V2O3(CH3SO3)4 and Their Thermal Decomposition under N2 and O2 Atmosphere19Rational Synthesis of Noncentrosymmetric Metal–Organic Frameworks for Second-Order Nonlinear Optics1005Electronic, structural, and optical properties of host materials for inorganic phosphors30Electronic Structure and Symmetry in Conjugated π‐Electron Systems6New mixed metal selenites and tellurites containing Pd 2+ ions in a square planar geometry14Anisotropic thermal properties of the polar crystal Cs2TeMo3O1224A new noncentrosymmetric vanadoborate: synthesis, crystal structure and characterization of K2SrVB5O1222Cation Effect in Doped BBO and Halogen Anion Effect in Pb2B5O9X (X− = I−, Br−, Cl−)1Continuous symmetry measures of irreducible representations: application to molecular orbitals12Crystal growth and optical properties of a noncentrosymmetric molybdenum tellurite, Na2Te3Mo3O1641MgTeMoO6: A neutral layered material showing strong second-harmonic generation110Second-Order Nonlinear Optical Materials Based on Metal Iodates, Selenites, and Tellurites60Structure-driven mixed-site borate–phosphate K5Ta8BP4O34: synthesis, structural, spectroscopic and theoretical study9Syntheses, crystal structures and properties of new lead(ii) or bismuth(iii) selenites and tellurite41Crystal structures and second-order NLO properties of borogermanates59Novel Near-Room-Temperature Type I Multiferroic: Pb(Fe0.5Ti0.25W0.25)O3 with Coexistence of Ferroelectricity and Weak Ferromagnetism16Investigation of the dielectric, elastic, and piezoelectric properties of Cs2TeMo3O12 crystals22Synthesis, Structure, and Characterization of New Li+ – d0 –Lone-Pair – Oxides: Noncentrosymmetric Polar Li6(Mo2O5)3(SeO3)6 and Centrosymmetric Li2(MO3)(TeO3) (M = Mo6+ or W6+)47Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)2 by first-principles calculations10Synthesis and photoluminescence of Eu 3+ -activated double perovskite NaGdMg(W, Mo)O 6 – a potential red phosphor for solid state lighting115Cs 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 response83Analyzing the electronic structure of molecules using continuous symmetry measures3Chemistry of Polar Transition-Metal Oxides1Syntheses, crystal structures and magnetic properties of three new silver manganese(ii) or manganese(iii) mixed metal iodates10Transition-Metal Perovskites10New Molybdenum(VI) Phosphates: Synthesis, Characterization, and Calculations of Centrosymmetric RbMoO2PO4and Noncentrosymmetric Rb4Mo5P2O2239Synthesis, Structure, and Characterization of Two New Polar Sodium Tungsten Selenites: Na2(WO3)3(SeO3)·2H2O and Na6(W6O19)(SeO3)247Pseudosymmetry analysis of molecular orbitals8Anisotropic thermal expansion of Lan(Ti,Fe)nO3n+ 2(n= 5 and 6)7Anisotropic thermal expansion of Lan(Ti,Fe)nO3n+ 2(n= 5 and 6)0Ab initio study of elasticity, piezoelectricity, and nonlinear optical performance in monoclinic NaAsSe226Structure analysis of bismuth sodium titanate-based A-site relaxor ferroelectrics by electron diffraction59Large Mid-IR Second-Order Nonlinear-Optical Effects Designed by the Supramolecular Assembly of Different Bond Types without IR Absorption33Metal Chalcogenides: A Rich Source of Nonlinear Optical Materials680Ab initio calculation of structural, electronic and optical properties of Hg(IO3)27Pb3B6O11F2: the first non-centrosymmetric lead borate fluoride with a large second harmonic generation response61Strontium adsorption on tantalum-doped hexagonal tungsten oxide62Polar Alignment of Λ-Shaped Basic Building Units within Transition Metal Oxide Fluoride Materials15Computational design of inorganic nonlinear optical crystals based on a genetic algorithm93Strong enhancement of second harmonic generation in nonlinear optical crystals: 2-amino-3-nitropyridinium halides (Cl, Br, I)20Continuous Shape Measure of electronic effect free steric distortions in tris(dithiocarbamato)indium(III): Synthesis, spectral, electrochemical, single crystal X-ray structural investigations and BVS calculations on tris(dithiocarbamato)indium(III) complexes20α-AgI3O8 and β-AgI3O8 with Large SHG Responses: Polymerization of IO3 Groups into the I3O8 Polyiodate Anion113Incorporation of tantalum ions enhances the electrocatalytic activity of hexagonal WO3 nanowires for hydrogen evolution reaction43Synthesis, structural, Continuous Shape Measure and bond valence sum characterization of bismuth(III) complexes of substituted dithiocarbamates and their solvothermal decomposition33Pb 4 V 6 O 16 (SeO 3 ) 3 (H 2 O), Pb 2 VO 2 (SeO 3 ) 2 Cl, and PbVO 2 (SeO 3 )F: New Lead(II)–Vanadium(V) Mixed-Metal Selenites Featuring Novel Anionic Skeletons67Syntheses of Two Vanadium Oxide–Fluoride Materials That Differ in Phase Matchability46Metal dithiocarbamate precursors for the preparation of a binary sulfide and a pyrochlore: Synthesis, structure, continuous shape measure and bond valence sum analysis of antimony(III) dithiocarbamates19High-performance, high-temperature piezoelectric BiB 3 O 6 crystals65Synthesis and structural characterization of a new rubidium borosulfate, Rb5BS4O1616Synthesis, crystal structure and magnetic property of a new cobalt(II) vanadate9Large-Sized Crystal Growth and Electric-Elastic Properties of α-BaTeMo 2 O 9 Single Crystal18Enhancing the adsorption capacity of Sr 2+ and Cs + onto hexagonal tungsten oxide by doped niobium20Evidence of “new hot spots” from determining the nonlinear optical behavior of materials: mechanistic studies of the vanadium borate crystal, Na 3 VO 2 B 6 O 1116PbGa 4 S 7 : a wide-gap nonlinear optical material91Structural and dielectric studies of the phase behaviour of the topological ferroelectric La 1−x Nd x TaO 432On the Origin of the Differences in Structure Directing Properties of Polar Metal Oxyfluoride [MOxF6–x]2– (x = 1, 2) Building Units53Enhancing photoelectrochemical water splitting by aluminum-doped plate-like WO3 electrodes80Thermal, vibrational spectra and photoluminescence properties of the nonlinear optical material MnTeMoO69Recent advances on second-order NLO materials based on metal iodates328The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M=Sr, Ba, and Pb)47Flux growth, structure, and physical characterization of new disordered laser crystal LiNd(MoO4)29Direct Imaging of Octahedral Distortion in a Complex Molybdenum Vanadium Mixed Oxide28Direct Imaging of Octahedral Distortion in a Complex Molybdenum Vanadium Mixed Oxide7New High-Pressure Polymorph of the Nonlinear Optical Crystal BaTeMo2O99Top-Seeded Solution Growth, Structure, Morphology, and Functional Properties of a New Polar Crystal — Cs2TeW3O1238Synthesis, spectral, single crystal X-ray structural, CShM and BVS characterization of iron(III) cyclohexyl dithiocarbamates and their solvothermal decomposition to nano iron(II) sulphide16Crystal growth and anisotropic thermal properties of the nonlinear and polar oxide Cs2TeW3O1213Explorations of New SHG Materials in the Alkali-Metal–Nb5+–Selenite System33Ba3Pt4Al4—Structure, Properties, and Theoretical and NMR Spectroscopic Investigations of a Complex Platinide Featuring Heterocubane [Pt4Al4] Units30Jahn–Teller effects in Au 25 (SR) 18194Determination and analysis of the linear and second order nonlinear optical properties of Na_2TeW_2O_98Quantification of distortions associated with planar NiS4, NiS2NP and NiS2P2 chromophores: Synthesis, structural and CSM analysis3Electrocatalytic activity of Nb-doped hexagonal WO 3 nanowire-modified graphite felt as a positive electrode for vanadium redox flow batteries153Manipulation of birefringence via substitution of Sr 2+ by Pb 2+ based on the structure model of LiSr 1−x Pb x BO 3 (0 ≤ x ≤ 0.5)5Mono and trivalent thallium–sulfur interactions and their influence on the formation of nano thallium sulphide: single crystal X-ray structural and spectral studies on thallium( i )/( iii )–cyclohexylpiperazine dithiocarbamates19K2Au(IO3)5 and β‐KAu(IO3)4: Polar Materials with Strong SHG Responses Originating from Synergistic Effect of AuO4 and IO3 Units18Synthesis and Characterization of Three New Layered Vanadium Tellurites, MVTe2O8 (M = Al, Ga, and Mn): Three-Dimensional (3-D) Antiferromagnetic Behavior of MnVTe2O8 with a Zigzag S = 2 Spin Chain19Synthesis, structure and optical properties of two isotypic crystals, Na3MO4Cl (M=W, Mo)11“Ba6Nb4RuO18” and “LaBa4Nb3RuO15” – The structural consequences of substituting paramagnetic cations into A B−1O3 cation-deficient perovskite oxides2Emerging Multifunctional Metal–Organic Framework Materials1588Investigation of nonlinear optical (NLO) properties by charge transfer contributions of amine functionalized tetraphenylethylene44Synthesis, structure, optical, and thermal properties of diallylammonium hexabromostannate(IV) hybrid7Synthesis, spectroscopic studies, and single crystal X-ray diffraction analysis of a lead(II) based hybrid perovskite: morpholinium trichloroplumbate(II)7Ba n+2 Zn n (BO 3 ) n (B 2 O 5 )F n (n = 1, 2): new members of the zincoborate fluoride series with two kinds of isolated B–O units33A second-order nonlinear optical material with a 5-fold interpenetrating diamondoid framework based on two achiral precursors: spontaneous resolution to absolute chiral induction29Characterization and optimization of the growth conditions of a novel Cs 2 TeW 3 O 12 piezoelectric crystal5Materials space of solid-state electrolytes: unraveling chemical composition–structure–ionic conductivity relationships in garnet-type metal oxides using cheminformatics virtual screening approaches53The structural diversity of halogen-centered secondary building units: two new mixed-metal borate halides with deep-ultraviolet cut-off edges16Bi(IO3)F2: The First Metal Iodate Fluoride with a Very Strong Second Harmonic Generation Effect238Bi(IO3)F2: The First Metal Iodate Fluoride with a Very Strong Second Harmonic Generation Effect71Ellipsoidal analysis of coordination polyhedra99A highly distorted hexacoordinated silver(I) complex: synthesis, crystal structure, and DFT studies8New vanadium tellurites: Syntheses, structures, optical properties of noncentrosymmetric VTeO 4 (OH), centrosymmetric Ba 2 V 4 O 8 (Te 3 O 10 )12Learning from data to design functional materials without inversion symmetry95Aligning the Band Structures of Polymorphic Molybdenum Oxides and Organic Emitters in Light-Emitting Diodes28Layered Perovskite Pb2Bi4Ti5O18 for Excellent Visible Light-Driven Photocatalytic NO Removal33Preparation and optical properties of hexa-tungsten bronze-type CsNbW 2 O 9 semiconductor4Mid-Infrared Nonlinear Optical Materials Based on Metal Chalcogenides: Structure–Property Relationship338The Impact of the Bulk Structure on Surface Dynamics of Complex Mo–V-based Oxide Catalysts69Continuous Symmetry Measures: A New Tool in Quantum Chemistry60The design and synthesis of new double perovskite (Na,Li)YMg(W,Mo)O 6 :Eu 3+ red phosphors for white light-emitting diodes108

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  3. Ordered tetragonal spinel LiMnNbO4 prepared in reducing atmosphere

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  4. Synthesis, Structure, Characterization, and Calculations of Two New Sn2+−W6+−oxides, Sn2WO5 and Sn3WO6

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  5. Two New Noncentrosymmetric Polar Oxides: Synthesis, Characterization, Second-Harmonic Generating, and Pyroelectric Measurements on TlSeVO5 and TlTeVO5

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  7. (NH4)2Te2WO8: A New Polar Oxide with Second-Harmonic Generating, Ferroelectric, and Pyroelectric Properties

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  8. Bulk Growth and Characterization of a Novel Nonlinear Optical Crystal BaTeMo2O9

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  9. Explorations of New Types of Second‐Order Nonlinear Optical Materials in Cd(Zn)‐VV‐TeIV‐O Systems

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  10. Syntheses, crystal structures and optical properties of the first strontium selenium(IV) and tellurium(IV) oxychlorides: Sr3(SeO3)(Se2O5)Cl2 and Sr4(Te3O8)Cl4

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  11. Rare-Earth Metal(III) Oxide Selenides M4O4Se[Se2] (M = La, Ce, Pr, Nd, Sm) with Discrete Diselenide Units: Crystal Structures, Magnetic Frustration, and Other Properties

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  12. ZnVSe2O7 and Cd6V2Se5O21: New d10 Transition-Metal Selenites with V(IV) or V(V) Cations

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  13. Polar Hexagonal Tungsten Bronze-Type Oxides: KNbW2O9, RbNbW2O9, and KTaW2O9

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  15. Application of Symmetry Operation Measures in Structural Inorganic Chemistry

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  18. New Polar Oxides: Synthesis, Characterization, Calculations, and Structure−Property Relationships in RbSe2V3O12 and TlSe2V3O12

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  20. Syntheses, Crystal Structures, and Properties of Five New Transition Metal Molybdenum(VI) Selenites and Tellurites

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  21. Growth and Properties of Single Crystals of Noncentrosymmetric Na3VO2B6O11

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  22. Determining symmetry changes during a chemical reaction: the case of diazene isomerization

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  24. Explorations of new quaternary phases in the LnIII–VV(d0)–SeIV–O (Ln = Nd, Eu, Gd, Tb) systems

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  25. Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function

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  27. Structures and Phase Transitions in (MoO2)2P2O7

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  28. Atomic displacements in the charge ice pyrochlore Bi2Ti2O6O′ studied by neutron total scattering

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  32. A Series of New Phases Containing Three Different Asymmetric Building Units

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  33. Noncentrosymmetric Inorganic Oxide Materials: Synthetic Strategies and Characterisation Techniques

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  34. Interrelationship of Micro- and Macrostructure with Nonlinear Optical Properties of Simple and Binary Acentric Niobate Crystals

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  35. Transmission Electron Microscopy Evidence of Spontaneous B-Cation Layered Distribution in NaNb1−xTaxO3

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  36. Pb 2 B 5 O 9 I: An Iodide Borate with Strong Second Harmonic Generation

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  37. B-site ordered perovskite LaSrMnNbO6: Synthesis, structure and antiferromagnetism

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  38. Polar or Non-Polar? Syntheses, Crystal Structures, and Optical Properties of Three New Palladium(II) Iodates

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  39. Synthesis, structural and vibrational properties of microcrystalline RbNd(MoO4)2

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  40. Total-scattering descriptions of local and cooperative distortions in the oxide spinel Mg1−xCuxCr2O4 with dilute Jahn-Teller ions

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  41. Bulk crystal growth and characterization of a new polar polymorph of BaTeMo2O9: α-BaTeMo2O9

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  42. Sulfates of the Refractory Metals: Crystal Structure and Thermal Behavior of Nb2O2(SO4)3, MoO2(SO4), WO(SO4)2, and Two Modifications of Re2O5(SO4)2

    Inorganic Chemistry · 2011-01-05

    Ulf Betke, Mathias Siegfried Wickleder

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  43. Top-Seeded Solution Growth, Morphology, and Properties of a Polar Crystal Cs2TeMo3O12

    Crystal Growth & Design · 2011-03-25

    Junjie Zhang, Xutang Tao, Youxuan Sun, Zhonghan Zhang, Chengqian Zhang, Zeliang Gao, Haibing Xia, Sheng‐Qing Xia

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  44. Structures and properties of functional metal iodates

    Science China Chemistry · 2011-05-30

    Chuan‐Fu Sun, Bing‐Ping Yang, Jiang‐Gao Mao

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  45. Interrelationship “composition - structure - property” for Cu- and Ge-bearing sulfides

    Unknown journal · 2011-06-01

    Victor V. Atuchin∥⊥, Boris I. Kidyarov, Vladimir K. Makukha

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  46. Stabilizing Low‐Valent Refractory Metals in a Strongly Oxidizing Medium: The First Molybdenum(V) Sulfate—MoO(HSO4)(SO4)—from Mo(CO)6 in Oleum

    Chemistry - A European Journal · 2011-06-15

    Ulf Betke, Kai Neuschulz, Mathias Siegfried Wickleder

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  47. Revisiting the foundations of symmetry operation measures for electronic wavefunctions

    Chemical Physics Letters · 2011-07-22

    David Casanova, Pere Alemany

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  48. Polymorphism of BaTeMo 2 O 9 : A New Polar Polymorph and the Phase Transformation

    Chemistry of Materials · 2011-07-25

    Junjie Zhang, Zhonghan Zhang, Weiguo Zhang, Qingxin Zheng, Youxuan Sun, Chengqian Zhang, Xutang Tao

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  49. Oleum and Sulfuric Acid as Reaction Media: Structural Features and Thermal Behavior of RE2[W2O3(SO4)6] (RE = Sm–Gd, Ho), RE2Nb2O2(SO4)3[H(SO4)2]2 (RE = Y, Ce–Nd, Sm–Er), Sm2Nb2O2(SO4)5(S2O7), and M2Nb4O5(SO4)8 (M = Bi, Eu)

    European Journal of Inorganic Chemistry · 2011-09-01

    Ulf Betke, Mathias Siegfried Wickleder

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  50. Methanesulfonates of High‐Valent Metals: Syntheses and Structural Features of MoO2(CH3SO3)2, UO2(CH3SO3)2, ReO3(CH3SO3), VO(CH3SO3)2, and V2O3(CH3SO3)4 and Their Thermal Decomposition under N2 and O2 Atmosphere

    Chemistry - A European Journal · 2011-09-28

    Ulf Betke, Kai Neuschulz, Mathias Siegfried Wickleder

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