Crystal Structure of (3-chloroanilinium)8NiCl10 and a Temperature-Dependent X-ray Diffraction Study of the Jahn-Teller Distortion in (3-chloroanilinium)8CuCl10

1995 ◽  
Vol 34 (14) ◽  
pp. 3780-3784 ◽  
Author(s):  
Mingyi Wei ◽  
Roger D. Willett
Keyword(s):  
Crystal Structure ◽  
Diffraction Study ◽  
X Ray Diffraction ◽  
Temperature Dependent ◽  
Teller Distortion ◽  
X Ray ◽  
Jahn Teller ◽  
Jahn Teller Distortion

The Preparation and Crystal Structure of Ammonium Bis[citrato(3-)]cuprate(II)

1991 ◽  
Vol 44 (10) ◽  
pp. 1495 ◽  
Author(s):  
RC Bott ◽  
DS Sagatys ◽  
DE Lynch ◽  
G Smith ◽  
CHL Kennard ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Citric Acid ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Teller Distortion ◽  
Space Group ◽  
X Ray ◽  
Jahn Teller ◽  
A Cell ◽  
Jahn Teller Distortion

The copper(II) complex with citric acid (NH4)4 [Cu(C6H5O7)2] has been prepared, and its structure determined by X-ray diffraction, giving a residual R 0.035 for 1208 observed reflections. Crystals are monoclinic, space group P21/c with Z 2 in a cell of dimensions a 8.755(3), b 13.185(4), c 9.364(2)Ǻ, β 113.73(2)°. The complex is a centrosymmetric six-coordinate monomer which is isomorphous with ammonium zinc(II) citrate. However, the Cu-O(hydroxyl) bonds [2.341(3)Ǻ] show Jahn-Teller distortion relative to the Cu-O(carboxyl) bonds [1.969(3) and 1.977(3)Ǻ].

An investigation of the electron density of a Jahn–Teller-distorted CrIIcation: the crystal structure and charge density of hexakis(acetonitrile-κN)chromium(II) bis(tetraphenylborate) acetonitrile disolvate

2015 ◽  
Vol 71 (11) ◽  
pp. 936-943 ◽  
Author(s):  
Arumugam Thangavel ◽  
Marika Wieliczko ◽  
Christopher Scarborough ◽  
Birger Dittrich ◽  
John Bacsa
Keyword(s):  
Crystal Structure ◽  
Electron Density ◽  
Topological Analysis ◽  
Electronic Density ◽  
Teller Distortion ◽  
X Ray ◽  
Structure Factors ◽  
Jahn Teller ◽  
Jahn Teller Distortion ◽  
Detailed Picture

In the crystal structure of the title homoleptic CrIIcomplex, [Cr(CH3CN)6](C24H20B)2·CH3CN, the [Cr(CH3CN)6]2+cation is a high-spind4complex with strong static, rather than dynamic, Jahn–Teller distortion. The electron density of the cation was determined by single-crystal X-ray refinements using aspherical structure factors from wavefunction calculations. The detailed picture of the electronic density allowed us to assess the extent and directionality of the Jahn–Teller distortion of the CrIIcation away from idealized octahedral symmetry. The topological analysis of the asphericald-electron density about the CrIIcation showed that there are significant valence charge concentrations along the axial Cr—N axes. Likewise, there were significant valence charge depletions about the CrIIcation along the equatorial Cr—N bonds. These charge concentrations are in accordance with a Jahn–Teller-distorted six-coordinate complex.

Temperature-dependent X-ray absorption near edge spectroscopy of doped LaMnO3: Ion-size and the Jahn–Teller distortion effects

2009 ◽  
Vol 404 (8-11) ◽  
pp. 1404-1408 ◽  
Author(s):  
Y.T. Tsai ◽  
W.J. Chang ◽  
S.W. Huang ◽  
J.-Y. Lin ◽  
J.Y. Lee ◽  
...  
Keyword(s):  
Temperature Dependent ◽  
Teller Distortion ◽  
X Ray ◽  
Jahn Teller ◽  
Ion Size ◽  
X Ray Absorption ◽  
Jahn Teller Distortion

scholarly journals Study La0.5Sr1.5MnO4with Multi-Beam X-ray Diffraction

2014 ◽  
Vol 70 (a1) ◽  
pp. C391-C391
Author(s):  
Wen-Chung Liu ◽  
Yi-Hua Chiu ◽  
Po-Yu Liao ◽  
Chih-Hao Cheng ◽  
Yi-Wei Tsai ◽  
...  
Keyword(s):  
Diffraction Theory ◽  
Charge Ordering ◽  
Temperature Phase ◽  
X Ray Diffraction ◽  
Diffraction Profile ◽  
Teller Distortion ◽  
X Ray ◽  
Jahn Teller ◽  
Jahn Teller Distortion ◽  
Beam Diffraction

We have used resonant multi-beam diffraction with the primary reflections G=(h/2 h/2 0) and G=(h/4 h/4 0) (h is an odd number) to investigate the charge ordering and Jahn-Teller distortion, respectively, in La0.5Sr1.5MnO4 low temperature phase. While the Renninger scans with G=(h/2 h/2 0) shows several Aulfhellung-type four-beam diffraction, most of the multi-beam diffraction with G=(h/4 h/4 0) has an Umweganregung-type nature. A detailed study of multi-beam diffraction anomalous fine structure (M-DAFS) of (0 0 0)/(3/2 3/2 0)/(1 -1 0)/(5/2 1/2 0) OUT diffraction is carried out. Its triplet invariant phase approach 1800when the x-ray energy is tuned away from manganese K-edge, and approach 900when the x-ray energy is tuned on manganese K-edge. In other words, its multi-beam diffraction profile shows strong asymmetry when (3/2 3/2 0) diffraction intensity is dominated by Jahn-Teller distortion, and becomes more symmetric when charge ordering dominated. This characteristic can be successfully simulated by tensor form dynamical x-ray diffraction theory accompanied with FDMNES software [1] calculations.

Rietveld refinement of a triclinic structure for synthetic Na-birnessite using synchrotron powder diffraction data

2002 ◽  
Vol 17 (3) ◽  
pp. 218-221 ◽  
Author(s):  
Jeffrey E. Post ◽  
Peter J. Heaney ◽  
Jonathan Hanson
Keyword(s):  
Rietveld Refinement ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Teller Distortion ◽  
X Ray ◽  
Synchrotron Powder Diffraction ◽  
Jahn Teller ◽  
Triclinic Structure ◽  
Jahn Teller Distortion

Rietveld refinement using synchrotron powder X-ray diffraction data revealed that the crystal structure of synthetic Na-birnessite is triclinic (C1), not monoclinic as was previously reported. The Mn–O octahedra have elongated axial bonds, consistent with Jahn–Teller distortion resulting from partial occupancy by Mn3+. Mean Mn–O distances indicate that Mn sites are ∼2/3 Mn4+ and ∼1/3 Mn3+. The interlayer Na cations and H2O molecules occupy a split site that shows evidence of considerable disorder.

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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