scholarly journals Nature of the magnetic ground state in the mixed valence compound CeRuSn: a single-crystal study

2013 ◽  
Vol 25 (41) ◽  
pp. 416006 ◽  
Author(s):  
J Fikáček ◽  
J Prokleška ◽  
J Prchal ◽  
J Custers ◽  
V Sechovský
Keyword(s):  
Single Crystal ◽  
Ground State ◽  
Mixed Valence ◽  
Magnetic Ground State ◽  
Single Crystal Study ◽  
Mixed Valence Compound

Die neuen Oxobismutate(III) Cs6Bi4O9, K9Bi5O13 und A2Bi4O7 (A = Rb, Cs) / The New Oxobismutates(III) Cs6Bi4O9, K9Bi5O13 and A2Bi4O7 (A = Rb, Cs)

2002 ◽  
Vol 57 (10) ◽  
pp. 1090-1100
Author(s):  
Franziska Emmerling ◽  
Caroline Röhr
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Alkali Metals ◽  
Mixed Valence ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Trigonal Bipyramidal ◽  
Mixed Valence Compound

AbstractThe title compounds were synthesized at a temperature of 700 °C via oxidation of elemental Bi with the hyperoxides AO2 or via reaction of the elemental alkali metals A with Bi2O3. Their crystal structures have been determined by single crystal x-ray diffraction. They are dominated by two possible surroundings of Bi by O, the ψ-trigonal-bipyramidal three (B) and the ψ-tetrahedral four (T) coordination. Cs6Bi4O9 (triclinic, spacegroup P1̄, a = 813.82(12), b = 991.60(14), c = 1213.83(18) pm, α = 103.658(2), β = 93.694(3), γ = 91.662(3)°, Z = 2) contains centrosymmetric chain segmentes [Bi8O18]12- with six three- (T) and two four-coordinated (B) Bi(III) centers. K9Bi5O13 (monoclinic, spacegroup P21/c, a = 1510.98(14), b = 567.59(5), c = 2685.6(2) pm, β = 111.190(2)°, Z = 4) is a mixed valence compound with isolated [BivO4]3- tetrahedra and chains [BiIII4O9]6- of two T and two B coordinated Bi. In the compounds A2Bi4O7 (A = Rb/Cs: monoclinic, C2/c, a = 2037.0(3) / 2130.6(12), b = 1285.5(2) / 1301.9(7), c = 1566.6(2) / 1605.6(9) pm, β = 94.783(3) / 95.725(9)°, Z = 8) ribbons [Bi4O6O2/2]2- are formed, which are condensed to form a three-dimensional framework.

121Sb NMR and SCF-MS-Xα Studies of Quadrupole Interaction and The Electronic Structure of Mixed-Valence Compound, Cs2SbCl6

1996 ◽  
Vol 51 (5-6) ◽  
pp. 672-676 ◽  
Author(s):  
Takahiro Ueda ◽  
Nobuo Nakamura
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Ground State ◽  
Mixed Valence ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Nmr Spectrum ◽  
Quadrupole Coupling ◽  
Mixed Valence Compound ◽  
Complex Anions

Cs2SbCl6 is known as a typical mixed-valence compound. It crystallizes into a tetragonal space group I41/amd and contains two different complex anions, Sb(III)Cl3-6 and Sb(V)Cl-6 . The dark blue color of this compound has been considered to originate from a charge transfer between the above two anions. In order to study the electronic structure of these complex anions and the existence of charge transfer between them we measured the 121Sb NMR spectrum and carried out molecular orbital calculations on the electronic states of these anions. The 121Sb NMR spectrum consists of two peaks at 0 and 30 kHz which can be assigned to the central transition of 121Sb in Sb(V)Cl-6 and Sb(III)Cl3-6 , respectively. The line shape analyses of the spectra led to nuclear quadrupole coupling constants of nearly zero for Sb(V)Cl-6 and 4.9 ± 0.5 MHz for Sb(III)Cl3-6 at room temperature. The quadrupole coupling constant of 121Sb(III) decreases steadily on heating. The calculations of the electronic ground state energies of both anions were calculated by the MS-Xα molecular orbital method. The calculated charge-transfer band from the A1g state of Sb(III)Cl3-6 to the A1g state of Sb(V)Cl-6 appears at 610 nm and can account for the experimental electronic spectrum, the calculated quadrupole coupling constant in Sb(III)Cl3-6 however is far larger than the experimental one. The contribution of the charge-transferred state to the ground state is negligible and so the temperature dependence of the quadrupole coupling constant of 121Sb(III) is attributed to an anisotropic thermal expansion of the compound.

scholarly journals Absence of magnetic ordering in the ground state of a SrTm2O4 single crystal

2015 ◽  
Vol 3 (29) ◽  
pp. 7658-7668 ◽  
Author(s):  
Hai-Feng Li ◽  
Anatoliy Senyshyn ◽  
Oscar Fabelo ◽  
Jörg Persson ◽  
Binyang Hou ◽  
...  
Keyword(s):  
Single Crystal ◽  
Ground State ◽  
Magnetic Ordering ◽  
Single Crystal Study

We report on the first single crystal study of SrTm2O4.

Electronic Structure and Photoemission in Plutonium Chalcogenides

2008 ◽  
Vol 1104 ◽  
Author(s):  
Alexander Shick ◽  
Ladislav Havela ◽  
Thomas Gouder
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Ground State ◽  
Mixed Valence ◽  
Mean Field ◽  
Photoelectron Spectra ◽  
Magnetic Ground State ◽  
Good Agreement

AbstractThe electronic structure of Pu chalcogenides is investigated making use of static around-mean-field LDA+U and dynamical LDA+HIA (Hubbard-I) methods. The LDA+U calculations provide correct non-magnetic ground state for PuX (X = S, Se, Te) with 5f-manifold non-integer filling (∼5.6(PuS)-5.7(PuTe)). This is an indication of a mixed valence ground state which is a combination of f5 and f6 multiplets. The photoelectron spectra are calculated in good agreement with experimental data. The 5f-manifold three-peaks feature near EF is well reproduced by LDA+HIA, and follows from mixed valence character of the ground state.

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