scholarly journals The hydrogen bonds in transition metal oxalate complexes: influence of Jahn–Teller distortion

2008 ◽  
Vol 64 (a1) ◽  
pp. C443-C444
Author(s):  
T. Echigo ◽  
M. Kimata
Keyword(s):  
Transition Metal ◽  
Hydrogen Bonds ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Metal Oxalate ◽  
Oxalate Complexes ◽  
Jahn Teller Distortion

The first-row transition-metal series of tris(ethylenediamine) diacetate complexes [M(en)3](OAc)2 (M is Mn, Fe, Co, Ni, Cu, and Zn)

2017 ◽  
Vol 73 (6) ◽  
pp. 442-446 ◽  
Author(s):  
Duyen N. K. Pham ◽  
Mrittika Roy ◽  
James A. Golen ◽  
David R. Manke
Keyword(s):  
Transition Metal ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
The Other ◽  
Asymmetric Unit ◽  
Teller Distortion ◽  
Dimensional Network ◽  
Jahn Teller ◽  
Jahn Teller Distortion ◽  
Cu And Zn

The crystal structures of the first-row transition-metal series of tris(ethylenediamine-κ2 N,N′)metal(II) diacetate, [M(C2H8N2)3](CH3CO2)2, with M = Mn, Fe, Co, Ni, Cu, and Zn, are reported. The complexes are all isostructural, crystallizing in a centrosymmetric triclinic cell and possessing an asymmetric unit composed of one [M(en)3]2+ cation and two symmetrically independent acetate anions. In the unit cell, the two complex cations are inversion-generated enantiomers, possessing the energetically favoured Δ(λλλ) and Λ(δδδ) configurations. The complex cations and acetate anions combine through a series of N—H...O hydrogen bonds to generate a three-dimensional network in the crystals. The other notable feature of the series is a significant Jahn–Teller distortion for the d 9 Cu2+ complex.

scholarly journals Dimethylammonium tetraaqua(hydrogensulfato)sulfatocuprate(II)

2014 ◽  
Vol 70 (4) ◽  
pp. m119-m119 ◽  
Author(s):  
Peter Held
Keyword(s):  
Hydrogen Bonds ◽  
Complex Anion ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

In the title salt, [(CH3)2NH2][Cu(HSO4)(SO4)(H2O)4], one type of cation and anion is present in the asymmetric unit. The CuIIatom in the complex anion, [Cu(HSO4)(SO4)(H2O)4]−, has a tetragonal bipyramidal [4 + 2] coordination caused by a Jahn–Teller distortion, with the aqua ligands in equatorial and two O atoms of tetrahedral HSO4and SO4units in apical positions. Both types of ions form sheets parallel to (010). The interconnection within and between the sheets is reinforced by O—H...O and N—H...O hydrogen bonds, respectively, involving the water molecules, the two types of sulfate anions and the ammonium groups.

scholarly journals Chemical Modulation of Local Transition Metal Environment Enables Reversible Oxygen Redox in Mn-Based Layered Cathodes

2021 ◽  
Author(s):  
Muhammad Mominur Rahman ◽  
Scott McGuigan ◽  
Shaofeng Li ◽  
Lina Gao ◽  
Dong Hou ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Layer ◽  
Chemical Transformations ◽  
Teller Distortion ◽  
Structural Stabilization ◽  
Factors Affecting ◽  
Jahn Teller ◽  
Chemical Modulation ◽  
Jahn Teller Distortion ◽  
Layered Cathodes

<p>Oxygen redox plays a prominent role in enhancing the energy density of Mn-based layered cathodes. However, understanding the factors affecting the reversibility of oxygen redox is nontrivial due to the complicated concurrent structural and chemical transformations. Herein, we show that local Mn‒O symmetry induced structural and chemical evolutions majorly dictate the reversibility of oxygen redox of Na<sub>x</sub>Li<sub>y</sub>Mn<sub>1-y</sub>O<sub>2</sub> in Na cells. We find that Na<sub>x</sub>Li­<sub>y</sub>Mn<sub>1-y</sub>O<sub>2</sub> with Jahn-Teller distorted MnO<sub>6</sub> octahedra undergoes severe Mn dissolution during cycling, which destabilizes the transition metal layer resulting in poor Li retention and irreversible oxygen redox. Jahn-Teller distortion of MnO<sub>6</sub> octahedra can be suppressed by modulating the local charge of Mn and Mn‒O distance through Mg/Ti dual doping. This leads to reduced Mn dissolution resulting in more reversible oxygen redox. Such stabilization significantly improves the electrochemical performance of Mg/Ti dual doped Na<sub>x</sub>Li<sub>y</sub>Mn<sub>1-y</sub>O<sub>2</sub>. Through this work, we show that promoting reversible oxygen redox can benefit from structural stabilization at local length scale, and that modifying the chemical environment through doping chemistry is an efficient strategy to promote local structural stability and thus, oxygen redox.</p>

scholarly journals Nano-imaging of strain-tuned stripe textures in a Mott crystal

2021 ◽  
Vol 6 (1) ◽  
Author(s):  
A. S. McLeod ◽  
A. Wieteska ◽  
G. Chiriaco ◽  
B. Foutty ◽  
Y. Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transition Metal Oxides ◽  
Electrical Current ◽  
Teller Distortion ◽  
Self Organized ◽  
Imaging Results ◽  
Insulator Metal Transition ◽  
Jahn Teller ◽  
Nano Imaging ◽  
Jahn Teller Distortion

AbstractThe 4d transition metal perovskites Can+1RunO3n+1 have attracted interest for their strongly interacting electronic phases showing pronounced sensitivity to controllable stimuli like strain, temperature, and even electrical current. Through multi-messenger low-temperature nano-imaging, we reveal a spontaneous striped texture of coexisting insulating and metallic domains in single crystals of the bilayer ruthenate Ca3(TixRu1-x)2O7 across its first-order Mott transition at $$T \approx 95$$ T ≈ 95 K. We image on-demand anisotropic nucleation and growth of these domains under in situ applied uniaxial strain rationalized through control of a spontaneous Jahn-Teller distortion. Our scanning nano-susceptibility imaging resolves the detailed susceptibility of coexisting phases to strain and temperature at the transition threshold. Comparing these nano-imaging results to bulk-sensitive elastoresistance measurements, we uncover an emergent “domain susceptibility” sensitive to both the volumetric phase fractions and elasticity of the self-organized domain lattice. Our combined susceptibility probes afford nano-scale insights into strain-mediated control over the insulator-metal transition in 4d transition metal oxides.

scholarly journals Chemical Modulation of Local Transition Metal Environment Enables Reversible Oxygen Redox in Mn-Based Layered Cathodes

2021 ◽  
Author(s):  
Muhammad Mominur Rahman ◽  
Scott McGuigan ◽  
Shaofeng Li ◽  
Lina Gao ◽  
Dong Hou ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Layer ◽  
Chemical Transformations ◽  
Teller Distortion ◽  
Structural Stabilization ◽  
Factors Affecting ◽  
Jahn Teller ◽  
Chemical Modulation ◽  
Jahn Teller Distortion ◽  
Layered Cathodes

<p>Oxygen redox plays a prominent role in enhancing the energy density of Mn-based layered cathodes. However, understanding the factors affecting the reversibility of oxygen redox is nontrivial due to the complicated concurrent structural and chemical transformations. Herein, we show that local Mn‒O symmetry induced structural and chemical evolutions majorly dictate the reversibility of oxygen redox of Na<sub>x</sub>Li<sub>y</sub>Mn<sub>1-y</sub>O<sub>2</sub> in Na cells. We find that Na<sub>x</sub>Li­<sub>y</sub>Mn<sub>1-y</sub>O<sub>2</sub> with Jahn-Teller distorted MnO<sub>6</sub> octahedra undergoes severe Mn dissolution during cycling, which destabilizes the transition metal layer resulting in poor Li retention and irreversible oxygen redox. Jahn-Teller distortion of MnO<sub>6</sub> octahedra can be suppressed by modulating the local charge of Mn and Mn‒O distance through Mg/Ti dual doping. This leads to reduced Mn dissolution resulting in more reversible oxygen redox. Such stabilization significantly improves the electrochemical performance of Mg/Ti dual doped Na<sub>x</sub>Li<sub>y</sub>Mn<sub>1-y</sub>O<sub>2</sub>. Through this work, we show that promoting reversible oxygen redox can benefit from structural stabilization at local length scale, and that modifying the chemical environment through doping chemistry is an efficient strategy to promote local structural stability and thus, oxygen redox.</p>

scholarly journals Crystal structure of bis{2-[(2-hydroxyethyl)amino]ethanol-κ3O,N,O′}copper(II) terephthalate

2014 ◽  
Vol 70 (11) ◽  
pp. m372-m373 ◽  
Author(s):  
Ya-Ping Li ◽  
Dajun Sun ◽  
Julia Ming ◽  
Liying Han ◽  
Guan-Fang Su
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Network Structure ◽  
Equatorial Plane ◽  
Three Dimensional ◽  
Teller Distortion ◽  
Dimensional Network ◽  
Jahn Teller ◽  
Molecular Components ◽  
Jahn Teller Distortion

The molecular components of the title salt, [Cu(C4H11NO2)2](C8H4O4), are one CuIIcationO,N,O′-chelated by two tridentate 2-[(2-hydroxyethyl)amino]ethanol ligands, and a terephthalate counter-dianion, located about a centre of inversion. The complex CuIIcation is located about a centre of inversion and shows typical Jahn–Teller distortion, with two short Cu—O and two short Cu—N bonds in the equatorial plane and two long Cu—O bonds to the axial atoms. The cations are arranged in sheets parallel to (100), with the centrosymmetric terephthalate anions located between the sheets. Each anion is the acceptor of four O—H...O and two N—H...O hydrogen bonds, forming a three-dimensional network structure.

Electronic Structures in LaTiO3/LaAlO3 Multilayers

2013 ◽  
Vol 771 ◽  
pp. 7-11 ◽  
Author(s):  
Er Jun Kan
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Density Functional ◽  
Orbital Ordering ◽  
Crystal Field Theory ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Important Direction ◽  
Jahn Teller Distortion

We demonstrate the existence of a hidden degree of freedom controlling the orbitalordering in [LaTiO1/[LaAlO5 multilayers with comprehensive density-functional theorycalculations. The orbitals of two-dimensional (2D) 3d1state of Ti atoms in the multilayers alwayscontain large dxy components, which is unexpected from crystal field theory (first Jahn-Tellerdistortion). The competition between first and second Jahn-Teller distortion induces variousmagnetic properties. Thus, transition-metal oxides/non-transition-metal oxides multilayers mayprovide an important direction to manipulate the spin and orbital ordering in magnetic materials.

The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

2020 ◽  
Author(s):  
Marta L. Vidal ◽  
Michael Epshtein ◽  
Valeriu Scutelnic ◽  
Zheyue Yang ◽  
Tian Xue ◽  
...  
Keyword(s):  
High Harmonic ◽  
Open Shell ◽  
Spin Coupling ◽  
High Symmetry ◽  
Teller Distortion ◽  
Spectral Window ◽  
X Ray ◽  
Jahn Teller ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

We report a theoretical investigation and elucidation of the x-ray absorption spectra of neutral benzene and of the benzene cation. The generation of the cation by multiphoton ultraviolet (UV) ionization as well as the measurement of<br>the carbon K-edge spectra of both species using a table-top high-harmonic generation (HHG) source are described in the companion experimental paper [M. Epshtein et al., J. Phys.<br>Chem. A., submitted. Available on ChemRxiv]. We show that the 1sC -> pi transition serves as a sensitive signature of the transient cation formation, as it occurs outside of the spectral window of the parent neutral species. Moreover, the presence<br>of the unpaired (spectator) electron in the pi-subshell of the cation and the high symmetry of the system result in significant differences relative to neutral benzene in the spectral features associated with the 1sC ->pi* transitions. High-level calculations using equation-of-motion coupled-cluster theory provide the interpretation of the experimental spectra and insight into the electronic structure of benzene and its cation.<br>The prominent split structure of the 1sC -> pi* band of the cation is attributed to the interplay between the coupling of the core -> pi* excitation with the unpaired electron<br>in the pi-subshell and the Jahn-Teller distortion. The calculations attribute most of<br>the splitting (~1-1.2 eV) to the spin coupling, which is visible already at the Franck-Condon structure, and estimate the additional splitting due to structural relaxation to<br>be around ~0.1-0.2 eV. These results suggest that x-ray absorption with increased resolution might be able to disentangle electronic and structural aspects of the Jahn-Teller<br>effect in benzene cation.<br>

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