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RESEARCH PAPER · Nature Communications · 2017

Ellipsoidal analysis of coordination polyhedra

James C. Cumby, John Paul Attfield

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Ellipsoidal analysis of coordination polyhedraOriginalBi 3.25 La 0.75 Ti 2.5 Nb 0.25 (Fe 0.5 Co 0.5 ) 0.25 O 12 , a single phase room temperature multiferroic22Local Structure and Lithium Diffusion Pathways in Li4Mn2O5 High Capacity Cathode Probed by Total Scattering and XANES26Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands27United in Nitride: The Highly Condensed Boron Phosphorus Nitride BP3N632United in Nitride: The Highly Condensed Boron Phosphorus Nitride BP3N618Perovskite Distortion Inverted: Crystal Structures of ( A 3 N)As ( A = Mg, Ca, Sr, Ba)17Pressure tuning of charge ordering in iron oxide33Cation-ordered Pb2-xBixMnO4 solid solutions with magnetic frustration3Evolving spin periodicity and lock-in transition in the frustrated ordered ilmenite-type β−Mn2InSbO614Hexagonal perovskite derivatives: a new direction in the design of oxide ion conducting materials98PolyDis: simple quantification tool for distortion of polyhedra in crystalline solids9Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands15Data mining new energy materials from structure databases57Boron Phosphorus Nitride at Extremes: PN6 Octahedra in the High‐Pressure Polymorph β‐BP3N621Boron Phosphorus Nitride at Extremes: PN6 Octahedra in the High‐Pressure Polymorph β‐BP3N69Synthesis and structures of sodium containing K2-xNaxMg2(SO4)3 langbeinite phases12The First Thiostannate Compound with Copper(II) Synthesized Under Ambient Conditions: Crystal Structure, Electronic and Thermal Properties6Noncollinear Ordering of the Orbital Magnetic Moments in Magnetite18A hexaniobate expanded by six [Hg(cyclam)]2+ complexes via Hg–O bonds yields a positively charged polyoxoniobate cluster7Representations and descriptors unifying the study of molecular and bulk systems17Local structure order parameters and site fingerprints for quantification of coordination environment and crystal structure similarity123The relationship between oxide-ion conductivity and cation vacancy order in the hybrid hexagonal perovskite Ba 3 VWO 8.553Crystal Structures and Selected Properties of CoII Containing Thiostannates prepared by a New Room Temperature Route0Possible absence of trimeron correlations above the Verwey temperature in Fe3O410Nanocomposite structure of two-line ferrihydrite powder from total scattering43A Coordination Polymer based on Interconnection of Thioantimonate(III) and [Mn(terpy)]2+ Complexes: Synthesis, Crystal Structure, and Properties of {[(Mn(terpy))2Sb4S8]·0.5H2O}n4[Mn(terpy)Sb2S4]n, a 1D Network of MnSb4S5 Rings Exhibiting a Pronounced Magnetocaloric Effect and Luminescence9Enhanced Oxygen Ion Conductivity and Mechanistic Understanding in Ba3Nb1–xVxMoO8.583Hexaniobate anions connected by [Ni(cyclam)]2+ complexes yield two interpenetrating three-dimensional networks6Room Temperature Synthesis of New Thiostannates by Slow Interdiffusion of Different Solvents7Phase transitions in RbPrNb2O7, a layer structured ferroelectric with a high Curie point26Re‐investigation of Barium‐Gold(I)‐Tetra‐Thiostannate(IV), Ba[Au2SnS4], with Short AuI···AuI Separation Showing Luminescence Properties6An Exotic Layered Compound Consisting of Interconnected Arsenato‐Polyoxovanadate Clusters: Thermal and Magnetic Properties and Liquid Phase Exfoliation10Room Temperature Synthesis, Crystal Structure, Water Sorption, and Thermal and Electronic Properties of {[Cu(phen)]2[Cu(phen)2]2Nb6O19}·24H2O9Synthesis, crystal structure, and electronic structure of Li2PbSiS4: a quaternary thiosilicate with a compressed chalcopyrite-like structure4A pressure induced reversal to the 9R perovskite in Ba 3 MoNbO 8.56The cation and anion bonding modes make a difference: an unprecedented layered structure and a tri(hetero)nuclear moiety in thioantimonates( v )10Three intersecting {V 12 } rings: {V 30 Sb 8 }, an ultra-large polyoxovanadate cluster shell10Synthesis, characterization and optical properties of Co2+ doped PbS nanocrystals15Synthesis, Spectral Characterization and Crystal Structures of Five Organic Ammonium Tetrasulfidomolybdates2Structural Evolution in BiNbO47Hydration and Ionic Conduction Mechanisms of Hexagonal Perovskite Derivatives61Structural and electrical properties of YMnO3 manganites: Influence of Cr ion doping22Mn2+ substitution within the {V14As8} polyoxovanadate archetype results in {Mn2V12As8} shells with trans‐positioned heterometal positions0Investigation of the Crystal Structure and Ionic Pathways of the Hexagonal Perovskite Derivative Ba3–xVMoO8.5–x10Breaking the aristotype: featurisation of polyhedral distortions in perovskite crystals0Breaking the aristotype: featurisation of polyhedral distortions in perovskite crystals0Coexistence of Magnetoelectric and Antiferroelectric-like Orders in Mn3Ta2O87d 5 off-centering induced ferroelectric and magnetoelectric correlations in trirutile-Fe2TeO66Breaking the aristotype: featurisation of polyhedral distortions in perovskite crystals0Breaking the aristotype: featurisation of polyhedral distortions in perovskite crystals0Breaking the aristotype: featurisation of polyhedral distortions in perovskite crystals0Composition-driven archetype dynamics in polyoxovanadates16Ferromagnetic and Antiferromagnetic Orders in Low Dimensional Pbbife1-Xmxo4 (M = Mn and Co) Solid Solutions0Breaking the Aristotype: Featurization of Polyhedral Distortions in Perovskite Crystals14Variable Temperature Neutron Diffraction Study of the Oxide Ion Conductor Ba3VWO8.517Electronic phase separation in the hexagonal perovskite Ba3SrMo2O94The Role of the Bi3+ Lone Pair Effect in Bi(H3O)(SO4)2, Bi(HSO4)3, and Bi2(SO4)39Magnetism and the Trimeron Bond21Physics-Guided Descriptors for Prediction of Structural Polymorphs7Crystal structure, electronic structure, and optical properties of the novel Li 4 CdGe 2 S 7 , a wide-bandgap quaternary sulfide with a polar structure derived from lonsdaleite6New As-Rich Arsenato-Polyoxovanadate Clusters: Solvothermal Synthesis and Selected Properties of [V6IVAs8IIIO26]4− Cluster-Containing Compounds3Octahedral Tilting in Homologous Perovskite Series CaMoO3-SrMoO3-BaMoO3 Probed by Temperature-Dependent EXAFS Spectroscopy4Structural Influence of Lone Pairs in GeP2N4, a Germanium(II) Nitridophosphate8Structural Influence of Lone Pairs in GeP2N4, a Germanium(II) Nitridophosphate2Ferromagnetic and antiferromagnetic orders in low dimensional PbBiFe1-xMxO4 (M = Mn and Co) solid solutions2A Variable Temperature Neutron Diffraction Study of Dual Ion Conducting Sr3v2o80Metallic to half-metallic transition driven by pressure and anion composition in niobium oxyfluoride1Enhanced Oxide Ion Conductivity by Ta Doping of Ba3Nb1–xTaxMoO8.53Partitioning the Two-Leg Spin Ladder in Ba2Cu1 – xZnxTeO6: From Magnetic Order through Spin-Freezing to Paramagnetism7Combining M N 6 Octahedra and PN 5 Trigonal Bipyramids in the Mica‐like Nitridophosphates M P 6 N 11 ( M =Al, In)9Combining M N 6 Octahedra and PN 5 Trigonal Bipyramids in the Mica‐like Nitridophosphates M P 6 N 11 ( M =Al, In)1Accurate X-ray diffraction data required for proper evaluation of bond valence sums and global instability indexes: redetermination of the crystal structures of diamond-like Cu 2 CdSiS 4 and Cu 2 HgSnS 4 as a case study1Polynator : a tool to identify and quantitatively evaluate polyhedra and other shapes in crystal structures67Crystal structure, electronic structure, and optical properties of Cu4ZnGe2S7 and Cu4CdGe2S7: Polar diamond-like semiconductors exhibiting second harmonic generation10Van Vleck analysis of angularly distorted octahedra using VanVleckCalculator31A variable temperature neutron diffraction study of dual ion conducting Sr3V2O88Single crystal perovskite an emerging photocatalytic and storage material: Synthesis to applications via theoretical insight20Machine learning of 27Al NMR quadrupolar tensors for crystalline structures from DFT2Solvothermal synthesis and selected properties of {[Ni(dien)2]3[V6As8O26]}2+·2 Cl– featuring the small [V6 IVAs8 IIIO26]4– cluster anion0Low-temperature synthesis, crystal structure, and ionic mobility in KTiOPO4-structured RbVOPO42Building Nitridic Networks with Phosphorus and Germanium–from GeIIP2N4 to GeIVPN34Mixed Tin Valence in the Tin(II/IV)‐Nitridophosphate Sn3P8N162CaLi2PN3 – A Quaternary Chain‐Type Nitridophosphate by Medium‐Pressure Synthesis4Screening Strategy Identifies an Overlooked Deep‐Ultraviolet Transparent Nonlinear Optical Crystal3Screening Strategy Identifies an Overlooked Deep‐Ultraviolet Transparent Nonlinear Optical Crystal45Tuning of the ionic conductivity of Ba 7 Nb 4 MoO 20 by pressure: a neutron diffraction and atomistic modelling study4Decoding Variants of Pyrite, Arsenopyrite, and Marcasite Using an Electron Counting Rule5Dekodierung von Pyrit, Arsenopyrit und Markasit Varianten mittels einer Elektronenzählregel0Cobalt‐Mediated SS Bond Formation: Crystal Structure and Spectroscopic Properties of [Co2(S2)2(tren)2]3[SbS4]2·21.5 H2O Containing a Co2S4 Heterocycle0Machine learning of 27Al NMR electric field gradient tensors for crystalline structures from DFT4Study on Lapping Mechanism of Different Crystal Planes of Indium Phosphide: Molecular Dynamics Simulation and Experimental Verification9Enhanced Oxide Ion Diffusion by Lanthanum Substitution in the Palmierite Sr 3–3 x La 2 x V 2 O 8 via Increased Tetrahedral Distortion and Cation Vacancies5Determining molecular structure, coordination geometry, and molecular symmetry using a continuous symmetry operation measure software4Comparative study of the structural, optical and photocatalytic properties of strontium doped β-tricalcium phosphate (Ca3(PO4)2) toward degradation of rhodamine B0Iodine Close Packing in Hybrid Halide Bismuth(III) and Antimony(III) Semiconductors: (NH 3 (CH 2 ) 7 NH 3 ) 2 Bi 2 I 10 and (NH 3 (CH 2 ) 7 NH 3 ) 2 Sb 2 I 100Mineral‐Inspired and Computation‐Assisted Rational Design of Polar Gittinsite‐Type Thiophosphates With Exceptional Nonlinear Optical Performance4Investigation of V5+ substitution on the crystal structure and oxide ion conductivity of Ba7Nb4MoO200

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  2. Local Structure and Lithium Diffusion Pathways in Li4Mn2O5 High Capacity Cathode Probed by Total Scattering and XANES

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  47. Breaking the aristotype: featurisation of polyhedral distortions in perovskite crystals

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  49. d 5 off-centering induced ferroelectric and magnetoelectric correlations in trirutile-Fe2TeO6

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