Local polarization in oxygen-deficient 
LaMnO3
 induced by charge localization in the Jahn-Teller distorted structure

Chiara Ricca; Nicolas Niederhauser; Ulrich Aschauer

doi:10.1103/physrevresearch.2.042040

Local polarization in oxygen-deficient LaMnO3 induced by charge localization in the Jahn-Teller distorted structure

Physical Review Research ◽

10.1103/physrevresearch.2.042040 ◽

2020 ◽

Vol 2 (4) ◽

Author(s):

Chiara Ricca ◽

Nicolas Niederhauser ◽

Ulrich Aschauer

Keyword(s):

Charge Localization ◽

Distorted Structure ◽

Jahn Teller ◽

Local Polarization

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The Jahn–Teller distorted structure of caesium copper(II) trichloride

Acta Crystallographica Section B ◽

10.1107/s0567740881008224 ◽

1981 ◽

Vol 37 (12) ◽

pp. 2133-2136 ◽

Cited By ~ 16

Author(s):

W. J. Crama

Keyword(s):

Distorted Structure ◽

Jahn Teller

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The cooperative Jahn–Teller distorted structure of γ-rubidium chromium(II) trichloride

Acta Crystallographica Section B ◽

10.1107/s0567740879007937 ◽

1979 ◽

Vol 35 (8) ◽

pp. 1875-1877 ◽

Cited By ~ 24

Author(s):

W. J. Crama ◽

M. Bakker ◽

G. C. Verschoor ◽

W. J. A. Maaskant

Keyword(s):

Distorted Structure ◽

Jahn Teller

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Cu0.8Mg1.2Si2O6 : a copper-bearing silicate with the low-clinopyroxene structure

Mineralogical Magazine ◽

10.1180/minmag.2016.080.002 ◽

2016 ◽

Vol 80 (2) ◽

pp. 325-335 ◽

Cited By ~ 2

Author(s):

Lei Ding ◽

Céline Darie ◽

Claire V. Colin ◽

Pierre Bordet

Keyword(s):

X Ray Diffraction ◽

Soft Chemistry ◽

X Ray ◽

Cu Content ◽

Distorted Structure ◽

Mechanisms Of Formation ◽

Jahn Teller ◽

The Stability ◽

Insight Into

AbstractThe Cu0.8Mg1.2Si2O6 pyroxene has been synthesized using a soft chemistry method. Its crystal structure was determined from powder X-ray diffraction data. Cu0.8Mg1.2Si2O6 crystallizes with the lowclinopyroxene monoclinic structure (space group P21/c). The role of the Jahn-Teller-distorted Cu2+ cation on the stability of this strongly distorted structure is investigated. Cu2+ shows a strong preference for the M2 site, attributed to a better adaptation of its JT-distorted coordination polyhedron to this already distorted and more flexible site. Comparison with previously reported compounds indicates that increasing the Cu content enhances the M2 site distortion, eventually leading to symmetry lowering from orthorhombic Pbca to monoclinic P21/c. These observations bring new insight into the mechanisms of formation and chemical composition of pyroxene minerals in the presence of JT cations.

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Bare Molecular Anions of Unsaturated Hydrocarbons: Density Functional Charge and Spin Distributions Based on Their Single Crystal Structures

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19981245 ◽

1998 ◽

Vol 63 (8) ◽

pp. 1245-1263 ◽

Cited By ~ 3

Author(s):

Zdeněk Havlas ◽

Hans Bock

Keyword(s):

Alkali Metal ◽

Conformational Changes ◽

Density Functional ◽

Structural Data ◽

Radical Anions ◽

Spin Distribution ◽

Open Chain ◽

Charge Localization ◽

Jahn Teller ◽

Spin Populations

Bare π-hydrocarbon radical anions M•, dianions M− as well as even a radical trianion M• can be crystallized as alkali metal salts, [M(•)−n][Me+solv]n if the solvent-shared contact ion multiples, [M(•)−n..(Me+)n]solv, present in aprotic solution after the reduction at an alkali metal mirror can be separated by advantageous cation solvation. Altogether 22 π-hydrocarbon anions M(•)−n comprising polycyclic cata- as well as peri-annelated six-membered ring compounds, polyphenyls, those with nonalternant polycyclic skeletal topology, open chain and organosilicon derivatives have been characterized by low-temperature X-ray crystallographic analyses. Based on the structural data determined, their charge and spin populations have been approximated by density functional calculations including natural bond orbital analyses (DFT/NBO). Although in general the total (σ + π) charges at individual C centers of the hydrocarbon skeletons cannot be correlated neither with the structural data nor with the spin distribution, numerous interesting details as well as some useful rules are provided. They concern, for instance, central C-C bond elongation and peripheral C-C bond shortening, preferred charge localization patterns, effects of conformational changes in the π-radical anions crystallized or Jahn-Teller distortions of formally degenerate molecular radical anion states.

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