scholarly journals Anisotropic strain and Jahn-Teller effect of chiral complexes and metal oxides

2014 ◽  
Vol 70 (a1) ◽  
pp. C179-C179
Author(s):  
Yuta Orii ◽  
Masaki Kobayashi ◽  
Yuki Nagai ◽  
Kohei Atsumi ◽  
Daichi Tazaki ◽  
...  
Keyword(s):  
Composite Materials ◽  
Crystal Structures ◽  
Lattice Strain ◽  
Variable Temperature ◽  
Teller Distortion ◽  
Coordination Environment ◽  
Jahn Teller ◽  
Anisotropic Lattice ◽  
Jahn Teller Effect ◽  
Jahn Teller Distortion

For about a decade, we have systematically investigated thermally-accessible lattice strain and local pseudo Jahn-Teller distortion of [CuL2]3[M(CN)6]2·4H2O (L = (1R, 2R)-cyclohexanediamine; M = Cr, Co, and Fe). In mononuclear Cu(II) complexes, (pseudo) Jahn-Teller effect plays an important role in flexible distortion of crystal structures especially Cu(II) coordination environment. Beside Jahn-Teller distortion, we have dealt with some factors for example, metal substitution as bimetallic assemblies, chirality of ligands, and H/D isotope effect to vary intermolecular interaction and crystal packing. According to the course work using variable temperature PXRD, we have found that anisotropy of crystal strain distortion did not corporate with Jahn-Teller distortion around local coordination environment because of the discrepancy of the crystallographic axes and molecular alignment. In order to elucidate the anisotropic control of lattice strain and Jahn-Teller distortion closely, we have employed transition metal oxide with orthogonal or layered structures to prepare composite materials with the chiral metal complexes for discussion of thermally-accessible PXRD changes and IR shift due to adsorption. At first, we have employed chiral one-dimensional zig-zag Cu-Cr bimetallic assemblies and their oxides prepared by burining. Based on variable temperature XRD patterns, a linear correlation (lnK = a/T + b) of K (=d(T)-d(0)/d(T)) values, where d(T) and d(0) are spacing of lattice plane (d = nλ/(2sinθ)) at T K and 0 K (extrapolated), respectively, and its deviation from ideal correlation indicates degree of anisotropic lattice distortion of the composite materials. For example, we could observe LiMnO2, typical material of lithium ion battery, was enhanced anisotropic lattice strain along the b axis or the (011) plane added by [CuL2(H2O)2](NO3)2 complexes. Which may prevent from breaking down regular crystal structures during charge-discharge of secondary battery.

Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes

1995 ◽  
Vol 60 (9) ◽  
pp. 1429-1434
Author(s):  
Martin Breza
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Potential Surface ◽  
Hydroxyl Group ◽  
Chemical Calculation ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Extremal Values ◽  
Jahn Teller Distortion

Using semiempirical CNDO-UHF method the adiabatic potential surface of 2[Cu(OH)6]4- complexes is investigated. The values of vibration and vibronic constants for Eg - (a1g + eg) vibronic interaction attain extremal values for the optimal O-H distance. The Jahn-Teller distortion decreases with increasing O-H distance. The discrepancy between experimentally observed elongated bipyramid of [Cu(OH)6]4- in Ba2[Cu(OH)6] and the compressed one obtained by quantum-chemical calculation is explainable by hydrogen bonding of the axial hydroxyl group.

Crystal structures and phase transition in (Sr0.8Ce0.2)(Mn1−yCoy)O3(y= 0 and 0.2): the influence of Jahn–Teller distortion

2009 ◽  
Vol 21 (12) ◽  
pp. 124218 ◽  
Author(s):  
Zhaoming Zhang ◽  
Christopher J Howard ◽  
Brendan J Kennedy ◽  
Motohide Matsuda ◽  
Michihiro Miyake
Keyword(s):  
Phase Transition ◽  
Crystal Structures ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

scholarly journals Synthesis and crystal structure of a heterobimetallic nickel–manganese 12-metallacrown-4 methanol disolvate monohydrate compound

2020 ◽  
Vol 76 (11) ◽  
pp. 1720-1724
Author(s):  
Abigail J. Hall ◽  
Matthias Zeller ◽  
Curtis M. Zaleski
Keyword(s):  
Crystal Structure ◽  
Interstitial Water ◽  
Repeat Unit ◽  
Inversion Center ◽  
Teller Distortion ◽  
Coordination Environment ◽  
Synthesis And Crystal Structure ◽  
Jahn Teller ◽  
Jahn Teller Distortion ◽  
Nickel Manganese

The synthesis and crystal structure of the title compound [systematic name: di-μ-acetato-tetrakis(μ4-N,2-dioxidobenzene-1-carboximidato)hexamethanoltetramanganese(III)nickel(II) methanol disolvate monohydrate], [Mn4Ni(C7H4NO3)4(C2H3O2)2(CH4O)6]·2CH4O·H2O or Ni(OAc)2[12-MCMn(III)N(shi)-4](CH3OH)6·2CH3OH·H2O, where MC is metallacrown, −OAc is acetate, and shi3− is salicylhydroximate, are reported. The macrocyclic metallacrown is positioned on an inversion center located on the NiII ion that resides in the central MC cavity. The macrocycle consists of an MnIII–N–O repeat unit that recurs four times to generate an overall square-shaped molecule. Both the NiII and MnIII ions are six-coordinate with an octahedral geometry. In addition, the MnIII ions possess an elongated Jahn–Teller distortion along the z-axis of the coordination environment. The interstitial water molecule is slightly offset from and disordered about an inversion center.

scholarly journals Die Jahn-Teller-Verzerrung in den Kristallstrukturen der Dinatrium-Tetrafluorometallate Na2CuF4 und Na2CrF4 / The Jahn-Teller Distortion in the Crystal Structures of the Disodium-Tetrafluorometallates Na2CuF4 and Na2CrF4

1989 ◽  
Vol 44 (7) ◽  
pp. 715-720 ◽  
Author(s):  
Dietrich Babel ◽  
Michael Otto
Keyword(s):  
Crystal Structures ◽  
Chain Structure ◽  
Teller Distortion ◽  
Space Group ◽  
X Ray ◽  
Edge Sharing Octahedra ◽  
Jahn Teller ◽  
A Chain ◽  
Jahn Teller Distortion ◽  
Ray Methods

The crystal structures of the isotypic monoclinic fluorides Na2CuF4 (a = 326.7(1), b = 937.0(2), c = 561.2(1) pm, β = 92.49(1)°; V = 171.63 x10-30 m3) and Na2CrF4 (a = 334.8(1), b = 954.9(2), c = 566.5(3) pm, β = 92.85(3)°; V = 180.89 × 10-30 m3) have been redetermined by single crystal X-ray methods. The compounds are Jahn-Teller distorted variants of the orthorhombic Sr2PbO4type (space group Pbam) and crystallize with Z = 2 in space group P21/c, a subgroup of Pbam. They form a chain structure of edge-sharing octahedra which are strongly elongated. The following distances were obtained: Cu-F = 190.4/193.8/235,7(2) pm and Cr-F = 199.1/199.7/241.7(4) pm. The geometry is compared to that of the corresponding distorted rutile type difluorides; relations to further compounds are discussed.

Variable temperature EPR study for confirming dynamic Jahn–Teller distortion in Cu(II) doped zinc ammonium phosphate hexahydrate

2003 ◽  
Vol 64 (7) ◽  
pp. 1139-1146 ◽  
Author(s):  
E. Poonguzhali ◽  
R. Srinivasan ◽  
R. Venkatesan ◽  
R.V.S.S.N. Ravikumar ◽  
P. Sambasiva Rao
Keyword(s):  
Variable Temperature ◽  
Ammonium Phosphate ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion

Electronic structure and the dynamic Jahn–Teller effect on R′ centers in alkali halides

1970 ◽  
Vol 48 (14) ◽  
pp. 1694-1707 ◽  
Author(s):  
M. Inoue ◽  
R. Sati ◽  
S. Wang
Keyword(s):  
Excited State ◽  
Ground State ◽  
Optical Transition ◽  
Alkali Halides ◽  
Teller Distortion ◽  
Common Features ◽  
First Excited State ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Jahn Teller Distortion

The low-lying states of R′ centers in LiF, KCl, and KBr have been calculated using the quasicontinuum model of F aggregate centers. It turns out that the ground state of the R′ center is of 3A2 symmetry rather than 1A1 or 1E symmetry, and that the first excited state of the R′ center to which the optical transition occurs from its ground state is an orbitally doubly degenerate state (3E). The absorption line shape for the transition 3A2 → 3E of the R′ center has also been discussed for these crystals. The reasons for the presence of common features in the R′ bands in LiF, KCl, and KBr are pointed out. A comparison of the calculated results with the experimental results shows that the R′ band is due to the transition from the ground state of the R′ center (F3− center) to its first excited state perturbed by the dynamic Jahn–Teller distortion.

Die Kristallstrukturen von Na2CoFeF7 und einer zweiten Modifikation von Na2CuFeF7: Eine weitere Weberit-Variante / The Crystal Structures of Na2CoFeF7 and a Second Modification of Na2CuFeF7: Another Weberite Variant

1992 ◽  
Vol 47 (5) ◽  
pp. 685-692 ◽  
Author(s):  
Matthias Welsch ◽  
Dietrich Babel
Keyword(s):  
Crystal Structures ◽  
The Other ◽  
Intermediate Type ◽  
Teller Distortion ◽  
Space Group ◽  
Jahn Teller ◽  
Structural Relations ◽  
Jahn Teller Distortion

The monoclinic weberites Na2CoFeF7 (a = 1262.2(10), b = 736.0(4), c = 2451.6(20) pm, β = 99.71(5)°) and a second modification of Na2CuFeF7 (a = 1244.4(2), b = 734.3(1), c = 2467.2(5) pm, β = 99.27(3)°), crystallize isotypically in space group C 2/c, Ζ = 16. The structure is an intermediate type between orthorhombic and trigonal weberites, characterized by pairs ofparallel chains of octahedra [MF4F2/2]3- (M = Co, Cu) which run in turn along [110] and [110]. The average distances are Fe-F = 192 pm in the [FeF63- octahedra of both compounds. Considerable splitting of distances occurs in the [CoF6- octahedra (av. Co-F = 201 pm), and by Jahn-Teller distortion even more in those of [CuFJ4- (av. Cu-F = 199 pm). One of the copper surroundings is (pseudo)tetragonally elongated (av. 209/194 pm), the other exhibits an unusual splitting into three long and three short bonds (av. 204/193 pm) in meridional positions. Some structural relations are discussed.

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